2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C194H174F3N13O21 — CID 158511974

IUPAC2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12
InChIInChI=1S/C33H28N2O5.C33H30N2O4.C32H26F2N2O3.C32H27FN2O3.C32H29N3O3.C32H34N2O3/c1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(33)15-10-22;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37)/t;30-;;;;/m.0..../s1
InChIKeyHLEBWPLQZHQDTC-CZCNQXKZSA-N
MW3080.59 g/mol
LogP39.25
Rot. Bonds43

About 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158511974) has the molecular formula C194H174F3N13O21 and a molecular weight of 3080.59 g/mol. Its IUPAC name is 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID158511974
Molecular FormulaC194H174F3N13O21
Molecular Weight3080.59 g/mol
Exact Mass3078.29
IUPAC Name2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12
InChIInChI=1S/C33H28N2O5.C33H30N2O4.C32H26F2N2O3.C32H27FN2O3.C32H29N3O3.C32H34N2O3/c1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(33)15-10-22;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37)/t;30-;;;;/m.0..../s1
InChIKeyHLEBWPLQZHQDTC-CZCNQXKZSA-N
XLogP39.25
TPSA492.69 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003080.59
LogP ≤ 539.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4'-((5-(benzo[d][1,3]dioxol-5-ylmethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074731
2-[4-[[5-[(3,4-Dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074805
2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-isocyanophenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 157101490
(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-isocyanophenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 157101491
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-1H-indol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[7-fluoro-2-(1-methylcyclopropyl)-1H-indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-yl-1H-indol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-(1,3-dihydroxypropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-(2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[2-(1-methylcyclopropyl)-1H-indol-5-yl]cyclopropane-1-carboxamide;methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indole-7-carboxylate
CID 157411179
CID 157484540
CID 157484540
CID 157612956
CID 157612956
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-ethyl-1H-indol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157832719
CID 157873949
CID 157873949
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-ethyl-1H-indol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157915359
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158122260
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutyl]indol-5-yl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[2-(pyrrolidine-1-carbonyl)-1H-indol-5-yl]cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1-methylindol-5-yl)-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158411028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 158511974) is 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12.
What is the InChIKey of 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HLEBWPLQZHQDTC-CZCNQXKZSA-N. The full InChI is InChI=1S/C33H28N2O5.C33H30N2O4.C32H26F2N2O3.C32H27FN2O3.C32H29N3O3.C32H34N2O3/c1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(33)15-10-22;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37)/t;30-;;;;/m.0..../s1.
What are the key properties of 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3080.59 g/mol, XLogP of 39.25, 43 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158511974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).