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Chemical Structure| 1204-06-4 Chemical Structure| 1204-06-4

Structure of 3-Indoleacrylic acid
CAS No.: 1204-06-4

Chemical Structure| 1204-06-4

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Product Details of [ 1204-06-4 ]

CAS No. :1204-06-4
Formula : C11H9NO2
M.W : 187.19
SMILES Code : O=C(O)C=CC1=CNC2=C1C=CC=C2
MDL No. :MFCD00005633
InChI Key :PLVPPLCLBIEYEA-AATRIKPKSA-N
Pubchem ID :5375048

Safety of [ 1204-06-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 1204-06-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 9
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 54.97
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

53.09 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.28
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.9
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.16
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.32
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.37
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.81

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.54
Solubility 0.538 mg/ml ; 0.00288 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.64
Solubility 0.431 mg/ml ; 0.0023 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.75
Solubility 0.334 mg/ml ; 0.00179 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.09 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.97

Application In Synthesis of [ 1204-06-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1204-06-4 ]

[ 1204-06-4 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 487-89-8 ]
  • [ 141-82-2 ]
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  • 2
  • [ 22948-94-3 ]
  • [ 141-82-2 ]
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  • 3
  • [ 22948-94-3 ]
  • [ 141-82-2 ]
  • [ 75629-64-0 ]
  • [ 1204-06-4 ]
  • 4
  • [ 1204-06-4 ]
  • [ 459-73-4 ]
  • [ 61994-18-1 ]
  • 6
  • [ 1204-06-4 ]
  • [ 120681-20-1 ]
  • 11
  • [ 773-64-8 ]
  • [ 1204-06-4 ]
  • [ 156721-17-4 ]
  • 12
  • [ 6066-82-6 ]
  • [ 1204-06-4 ]
  • (E)-3-(1H-Indol-3-yl)-acrylic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • 13
  • [ 101620-10-4 ]
  • [ 1204-06-4 ]
  • [ 123530-77-8 ]
  • 17
  • [ 1204-06-4 ]
  • [ 215790-43-5 ]
  • trans-(E)-N-[4-[2-(7-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(3-1H-indole)-2-propenamide [ No CAS ]
  • 18
  • [ 24424-99-5 ]
  • [ 1204-06-4 ]
  • [ 359700-09-7 ]
YieldReaction ConditionsOperation in experiment
36% With dmap; triethylamine; In tetrahydrofuran; at 15℃; for 12h; To a solution of (E)-3-(1 H-indol-3-yl)prop-2-enoic acid (21 g), Boc2O (48.97 g) and triethylamine (28.38 g) in THE (560 mL) was added 4-dimethylaminopyridine (0.685 g), and the mixturewas stirred at 15 C for 12 h. The mixture reaction was concentrated and the residue was purified by column chromatography (5i02, petroleum ether / ethyl acetate gradient) to give (E)-3-(1 -tertbutoxycarbonylindol-3-yl)prop-2-enoic acid (13 g, 36% yield) as a yellow solid.
With dmap; triethylamine; In tetrahydrofuran; for 16h; Step 1 (E)-3-(1H-indol-3-yl)acrylic acid (4.2 g, 22.44 mmol), (Boc)2O (10.42 ml, 44.9 mmol), and Et3N (7.82 ml, 56.1 mmol) were stirred in THF (112 ml) followed by the addition of DMAP (0.137 g, 1.122 mmol). The reaction was stirred for 16 h. The reaction was quenched with saturated sodium bicarbonate and stirred vigorously for 10 min. The mixture was diluted with EtOAc and acidified with 1 N HCl. The organic layer was collected, dried over sodium sulfate, filtered and concentrated under vacuum to give (E)-3-(1-(tert-butoxycarbonyl)-1H-indol-3-yl)acrylic acid which was carried directly to step 2.
  • 19
  • [ 7524-52-9 ]
  • [ 1204-06-4 ]
  • 3-indole-acryltryptophan methyl ester [ No CAS ]
  • 20
  • [ 5680-79-5 ]
  • [ 1204-06-4 ]
  • (E)-N-[3-(1H-indol-3-yl)acryloyl]glycine methyl ester [ No CAS ]
  • 21
  • [ 1204-06-4 ]
  • [ 198821-79-3 ]
  • 3-(1<i>H</i>-indol-3-yl)-<i>N</i>-(3-methoxy-4-oxazol-5-yl-phenyl)-acrylamide [ No CAS ]
  • 22
  • [ 1204-06-4 ]
  • [ 637767-83-0 ]
  • (E)-3-(1H-Indol-3-yl)-N-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-ylmethyl)-acrylamide [ No CAS ]
  • 23
  • [ 1204-06-4 ]
  • [ 252002-18-9 ]
  • C27H31N3O [ No CAS ]
  • 24
  • [ 918663-86-2 ]
  • [ 1204-06-4 ]
  • [ 100-46-9 ]
  • 2-(3-1<i>H</i>-indol-3-yl-acryloylamino)-octanedioic acid 1-benzylamide 8-hydroxyamide [ No CAS ]
  • 25
  • [ 3544-24-9 ]
  • [ 1204-06-4 ]
  • (E)-3-[3-(1H-indol-3-yl)acrylamido]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; EXAMPLE 2: Preparation of 3- (3-lNo.-indol-3-yl-acryloylamino) - benzamide; In 5.0 mL of dimethylformamide were dissolved 3-(1H- indol-3-yl) -acrylic acid (187 mg, 1.0 mmol) and 3-amino- benzamide (68.1 mg, 0.5 mmol), followed by the addition of benzotriazol-1-yl-oxitripyrrolidino phosphonium hexafluorophosphate (520.3 g, 1.0 mmol) and N, N- diisopropylethyl amine (0.17 ml, 1.0 mmol). The resulting solution was stirred at room temperature and mixed with ethyl acetate and an aqueous sodium salt solution. The organic layer was dried over anhydrous magnesium sulfate, concentrated, and purified using silica gel column chromatography (/i-hexane : ethyl acetate : methanol = 5:3:1) to produce the subject <n="25"/>compound (2) as a yellow solid (34.3 mg, 23%).1H-NMR (CD3OD, 300Hz): 8.17 (IH, s, Aromatic), 7.83-7.97 (3H, m, Aromatic), 7.58 (2H, m, Aromatic), 7.41 (2H, m, Aromatic), 7.19 (2H, m, Aromatic), 6.77 (IH, d, J = 15.9 Hz, Aromatic) .
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; 1-2. Method for synthesis of low-molecular-weight compound RSC-133 (8b) [0135] Among the above-described low-molecular-weight compounds, RSC-133 (3-[3-(1H-indol-3-yl)-acrylamido]-benzamide (8b)) was synthesized in the following manner. [0136] First, trans-3-indoleacrylic acid (7a) and 3-amino-benzamide (6b) were dissolved in DMF, and benzotriazol-1-yl-N-oxy-tris(pyrrolidino)-phosphonium hexafluorophosphate (PyBOP) and N,N-diisopropylethylamine (DIPEA) were added to the solution to perform a coupling reaction. The reaction solution was stirred overnight at room temperature. The resulting material was separated and purified to obtain 3-[3-(1H-indol-3-yl)-acrylamido]-benzamido (RSC-133) as a yellow solid. The chemical characteristics and purity of RSC-133 were analyzed by 1H NMR (FIG. 6) and HPLC (FIG. 7). 1H NMR (CDCl3, 300 MHz) d = 8.90 (s, 1H), 8.21 (s, 1H), 7.86-8.03 (m, 4H), 7.76 (d, J = 8.1 Hz, 1H), 7.36-7.41 (m, 3H), 7.20 (m, 2H), 6.60 (d, J = 15.3 Hz, 2H), 3.88 (s, 3H).
  • 26
  • [ 4518-10-9 ]
  • [ 1204-06-4 ]
  • (E)-3-(3-1H-indol-3-yl-acryloylamino)-benzoic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; EXAMPLE 4: Preparation of 3- (3-liY-indol-3-yl-acryloylamino) - benzoic acid methyl ester; In 5.0 mL of dimethylformamide were dissolved 3-(lif- indol-3-yl) -acrylic acid (150 mg, 0.8 mmol) and 3-amino benzoic acid methyl ester (218 mg, 1.44 mmol), followed by the addition of ethylenedichloride (230 mg, 1.2 mmol), N- hydroxybenzotriazole (163 mg, 1.2 mmol), and N, N- diisopropylethylamine (0.21 ml, 1.2 mmol). The resulting solution was stirred at room temperature and mixed with ethyl acetate and an aqueous sodium salt solution. The organic layer was dried over anhydrous magnesium sulfate. After the <n="27"/>filtration and concentration of the residue, the concentrate was purified using silica gel column chromatography (n-hexane : ethyl acetate : methanol = 9:3:1) to produce the subject compound (4) as a yellow solid (102 mg, 38%) . 1H-NMR (CDCl3, 300Hz): 8.90 (IH, s, NH), 8.21 (IH, s, NH), 7.86-8.03 (4H, m, aromatic), 7.76 (IH, d, J = 8.1 Hz aromatic), 7.36-7.41 (3H, m, aromatic), 7.20 (2H, m, aromatic), 6.60 (2H, d, J = 15.3 Hz, aromatic), 3.88 (3H, s, OCH3).
With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; 1-3. Synthesis of low-molecular-weight compound ID-52 (8a) Among the above-described low-molecular-weight compounds, ID-52 (3-(3-1H-indol-3-yl-acryloylamino)-benzoic acid methyl ester (8a)) was prepared in the following manner. Trans-3-indoleacrylic acid (7a, 150 mg, 0.8 mmol) and 3-amino-benzoic acid methyl ester (6a, 218 mg, 1.44 mmol) were dissolved in DMF, and 1-[3-(dimethyamino)propyl]-3-ethylcarbodiimide hydrochloride (EDC, 230 mg, 1.2 mmol), hydroxy-7-azabenotriazole (HOAT, 163 mg, 1.2 mmol) and N,N-diisopropylethylamine (DIPEA, 0.21 mL, 1.2 mmol) were added to the solution to cause a coupling reaction. The reaction solution was stirred overnight at room temperature. Then, the resulting material was separated and purified to obtain 3-(3-1H-indol-3-yl-acryloylamino)-benzoic acid methyl ester (ID-52) as a yellow solid. 1H NMR (CDCl3, 300 MHz) d = 8.90 (s, 1H), 8.21 (s, 1H), 7.86-8.03 (m, 4H), 7.76 (d, J = 8.1 Hz, 1H), 7.36-7.41 (m, 3H), 7.20 (m, 2H), 6.60 (d, J = 15.3 Hz, 2H), 3.88 (s, 3H).
  • 27
  • [ 952285-87-9 ]
  • [ 1204-06-4 ]
  • C29H32FN5O4 [ No CAS ]
  • 29
  • [ 1204-06-4 ]
  • 3-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-<i>N</i>-{2-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-vinyl}-acrylamide [ No CAS ]
  • 30
  • [ 1204-06-4 ]
  • 3-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-<i>N</i>-{2-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-vinyl}-acrylamide [ No CAS ]
  • 31
  • [ 1204-06-4 ]
  • 3-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-2-{3-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-acryloylamino}-propionic acid methyl ester [ No CAS ]
  • 32
  • [ 1204-06-4 ]
  • [ 1026447-98-2 ]
  • 33
  • [ 1204-06-4 ]
  • 3-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-2-{3-[1-(toluene-4-sulfonyl)-1<i>H</i>-indol-3-yl]-acryloylamino}-propionic acid [ No CAS ]
 

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