3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid

C132H125Cl3F12N8O18 — CID 157152355

IUPAC3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccc(Cn2c(C(=O)C(Cc3ccc(C(=O)NCCC(=O)O)cc3)CC3CC3)cc3cc(Cl)ccc32)cc1.Cc1c(C(=O)C(C)Cc2ccc(C(=O)NCCC(=O)O)cc2)n(Cc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc12.O=C(O)CCNC(=O)c1ccc(CC(CC2CC2)C(=O)c2cc3cc(OC(F)(F)F)ccc3n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H39ClN2O4.C33H28F6N2O5.C32H30ClF3N2O4.C31H28ClF3N2O5/c1-36(2,3)29-12-8-25(9-13-29)22-39-31-15-14-30(37)20-27(31)21-32(39)34(42)28(18-23-4-5-23)19-24-6-10-26(11-7-24)35(43)38-17-16-33(40)41;34-32(35,36)24-7-9-25(10-8-24)41-27-12-11-26(46-33(37,38)39)17-22(27)18-28(41)30(44)23(15-19-1-2-19)16-20-3-5-21(6-4-20)31(45)40-14-13-29(42)43;1-31(2,3)25(15-19-7-9-20(10-8-19)30(42)37-14-13-28(39)40)29(41)27-17-21-16-23(33)11-12-26(21)38(27)24-6-4-5-22(18-24)32(34,35)36;1-18(15-20-3-7-22(8-4-20)30(41)36-14-13-27(38)39)29(40)28-19(2)25-16-23(32)9-12-26(25)37(28)17-21-5-10-24(11-6-21)42-31(33,34)35/h6-15,20-21,23,28H,4-5,16-19,22H2,1-3H3,(H,38,43)(H,40,41);3-12,17-19,23H,1-2,13-16H2,(H,40,45)(H,42,43);4-12,16-18,25H,13-15H2,1-3H3,(H,37,42)(H,39,40);3-12,16,18H,13-15,17H2,1-2H3,(H,36,41)(H,38,39)
InChIKeyALKDJFNQXWBOIS-UHFFFAOYSA-N
MW2445.82 g/mol
LogP29.69
Rot. Bonds44

About 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid

3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 157152355) has the molecular formula C132H125Cl3F12N8O18 and a molecular weight of 2445.82 g/mol. Its IUPAC name is 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid
PubChem CID157152355
Molecular FormulaC132H125Cl3F12N8O18
Molecular Weight2445.82 g/mol
Exact Mass2442.80
IUPAC Name3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccc(Cn2c(C(=O)C(Cc3ccc(C(=O)NCCC(=O)O)cc3)CC3CC3)cc3cc(Cl)ccc32)cc1.Cc1c(C(=O)C(C)Cc2ccc(C(=O)NCCC(=O)O)cc2)n(Cc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc12.O=C(O)CCNC(=O)c1ccc(CC(CC2CC2)C(=O)c2cc3cc(OC(F)(F)F)ccc3n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H39ClN2O4.C33H28F6N2O5.C32H30ClF3N2O4.C31H28ClF3N2O5/c1-36(2,3)29-12-8-25(9-13-29)22-39-31-15-14-30(37)20-27(31)21-32(39)34(42)28(18-23-4-5-23)19-24-6-10-26(11-7-24)35(43)38-17-16-33(40)41;34-32(35,36)24-7-9-25(10-8-24)41-27-12-11-26(46-33(37,38)39)17-22(27)18-28(41)30(44)23(15-19-1-2-19)16-20-3-5-21(6-4-20)31(45)40-14-13-29(42)43;1-31(2,3)25(15-19-7-9-20(10-8-19)30(42)37-14-13-28(39)40)29(41)27-17-21-16-23(33)11-12-26(21)38(27)24-6-4-5-22(18-24)32(34,35)36;1-18(15-20-3-7-22(8-4-20)30(41)36-14-13-27(38)39)29(40)28-19(2)25-16-23(32)9-12-26(25)37(28)17-21-5-10-24(11-6-21)42-31(33,34)35/h6-15,20-21,23,28H,4-5,16-19,22H2,1-3H3,(H,38,43)(H,40,41);3-12,17-19,23H,1-2,13-16H2,(H,40,45)(H,42,43);4-12,16-18,25H,13-15H2,1-3H3,(H,37,42)(H,39,40);3-12,16,18H,13-15,17H2,1-2H3,(H,36,41)(H,38,39)
InChIKeyALKDJFNQXWBOIS-UHFFFAOYSA-N
XLogP29.69
TPSA372.06 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002445.82
LogP ≤ 529.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;4-methyl-N-(1-phenylethyl)-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
CID 157282098
5-chloro-N-(1-phenylethyl)-1H-indole-2-carboxamide;N-[cyclopropyl-(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide;N-[1-(3-fluorophenyl)ethyl]-5-methyl-1H-indole-2-carboxamide;5-methyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide;5-methyl-N-(1-phenylethyl)-1H-indole-2-carboxamide;N-(1-phenylethyl)-1H-indole-2-carboxamide;N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 157497105
3-[[4-[3-[1-[(4-Tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid
CID 157858703
bis(carbon dioxide);2-[4-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1R)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158796973
2-[1-(4-Chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetate
CID 158852352
tris(carbon dioxide);N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;N-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1R)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 160141104
tris(carbon dioxide);N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1S)-1-(4-ethyl-2-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;N-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1R)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 160307194
bis(carbon dioxide);N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[5-[[(1R)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 160758664
2-[1-(4-Chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
CID 161100939
3-(4-Tert-butylphenyl)-5-[(cyclopropylamino)methyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-[2-(cyclopropylmethoxy)ethyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-prop-2-enoxyindole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
CID 161856358
5-chloro-1,2-di(propan-2-yl)indole;6-chloro-1,2-di(propan-2-yl)indole;N-cyclopropyl-1,2-di(propan-2-yl)indole-6-carboxamide;1,2-di(propan-2-yl)indole;1,2-di(propan-2-yl)indole-5-carbonitrile;1,2-di(propan-2-yl)indole-6-carbonitrile;1,2-di(propan-2-yl)-6-(trifluoromethyl)indole;4-fluoro-1,2-di(propan-2-yl)indole;5-methoxy-1,2-di(propan-2-yl)indole;6-methoxy-1,2-di(propan-2-yl)indole;5-methyl-1,2-di(propan-2-yl)indole;6-methyl-1,2-di(propan-2-yl)indole;methyl 1,2-di(propan-2-yl)indole-6-carboxylate
CID 165079082
2-[1-Benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 173114463

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid (CID 157152355) is 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid is CC(C)(C)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccc(Cn2c(C(=O)C(Cc3ccc(C(=O)NCCC(=O)O)cc3)CC3CC3)cc3cc(Cl)ccc32)cc1.Cc1c(C(=O)C(C)Cc2ccc(C(=O)NCCC(=O)O)cc2)n(Cc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc12.O=C(O)CCNC(=O)c1ccc(CC(CC2CC2)C(=O)c2cc3cc(OC(F)(F)F)ccc3n2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid?
The InChIKey is ALKDJFNQXWBOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN2O4.C33H28F6N2O5.C32H30ClF3N2O4.C31H28ClF3N2O5/c1-36(2,3)29-12-8-25(9-13-29)22-39-31-15-14-30(37)20-27(31)21-32(39)34(42)28(18-23-4-5-23)19-24-6-10-26(11-7-24)35(43)38-17-16-33(40)41;34-32(35,36)24-7-9-25(10-8-24)41-27-12-11-26(46-33(37,38)39)17-22(27)18-28(41)30(44)23(15-19-1-2-19)16-20-3-5-21(6-4-20)31(45)40-14-13-29(42)43;1-31(2,3)25(15-19-7-9-20(10-8-19)30(42)37-14-13-28(39)40)29(41)27-17-21-16-23(33)11-12-26(21)38(27)24-6-4-5-22(18-24)32(34,35)36;1-18(15-20-3-7-22(8-4-20)30(41)36-14-13-27(38)39)29(40)28-19(2)25-16-23(32)9-12-26(25)37(28)17-21-5-10-24(11-6-21)42-31(33,34)35/h6-15,20-21,23,28H,4-5,16-19,22H2,1-3H3,(H,38,43)(H,40,41);3-12,17-19,23H,1-2,13-16H2,(H,40,45)(H,42,43);4-12,16-18,25H,13-15H2,1-3H3,(H,37,42)(H,39,40);3-12,16,18H,13-15,17H2,1-2H3,(H,36,41)(H,38,39).
What are the key properties of 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid?
3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 2445.82 g/mol, XLogP of 29.69, 44 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-chloroindol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-2-yl]-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(cyclopropylmethyl)-3-oxo-3-[5-(trifluoromethoxy)-1-[4-(trifluoromethyl)phenyl]indol-2-yl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 157152355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).