2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C212H202BrF3N12O18 — CID 158284498

About 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158284498) has the molecular formula C212H202BrF3N12O18 and a molecular weight of 3342.91 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 158284498
• Molecular Formula: C212H202BrF3N12O18
• Molecular Weight: 3342.91 g/mol
• Exact Mass: 3339.44
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)cc12.Cc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C37H38N2O.C36H38N2O.C35H33F3N2O.C35H36N2O.C33H30N2O3.C32H27BrN2O3.4CO2/c1-24(2)31-11-8-12-32(21-31)36(30-17-18-30)38-37(40)33-19-20-35-34(22-33)25(3)26(4)39(35)23-27-13-15-29(16-14-27)28-9-6-5-7-10-28;1-24-26(3)38(23-27-15-17-29(18-16-27)28-11-8-7-9-12-28)34-20-19-31(22-33(24)34)35(39)37-25(2)30-13-10-14-32(21-30)36(4,5)6;1-22(2)28-11-8-12-29(19-28)33(35(36,37)38)39-34(41)30-17-18-32-31(20-30)23(3)24(4)40(32)21-25-13-15-27(16-14-25)26-9-6-5-7-10-26;1-23(2)30-12-9-13-31(20-30)25(4)36-35(38)32-18-19-34-33(21-32)24(3)26(5)37(34)22-27-14-16-29(17-15-27)28-10-7-6-8-11-28;1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-27(20-26)19-22(2)35(31)21-23-13-15-24(16-14-23)28-11-7-8-12-29(28)33(37)38;1-20-17-26-18-25(31(36)34-21(2)23-11-14-27(33)15-12-23)13-16-30(26)35(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38;4*2-1-3/h5-16,19-22,24,30,36H,17-18,23H2,1-4H3,(H,38,40);7-22,25H,23H2,1-6H3,(H,37,39);5-20,22,33H,21H2,1-4H3,(H,39,41);6-21,23,25H,22H2,1-5H3,(H,36,38);4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,34,36)(H,37,38);;;;/t36-;25-;33-;25-;;21-;;;;/m0010.0..../s1
• InChIKey: GKPOTTLSYVTLCM-ZSEGNTOQSA-N
• XLogP: 47.99
• TPSA: 415.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3342.91
LogP ≤ 5	47.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 158284498) is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C3CC3)cc12.Cc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is GKPOTTLSYVTLCM-ZSEGNTOQSA-N. The full InChI is InChI=1S/C37H38N2O.C36H38N2O.C35H33F3N2O.C35H36N2O.C33H30N2O3.C32H27BrN2O3.4CO2/c1-24(2)31-11-8-12-32(21-31)36(30-17-18-30)38-37(40)33-19-20-35-34(22-33)25(3)26(4)39(35)23-27-13-15-29(16-14-27)28-9-6-5-7-10-28;1-24-26(3)38(23-27-15-17-29(18-16-27)28-11-8-7-9-12-28)34-20-19-31(22-33(24)34)35(39)37-25(2)30-13-10-14-32(21-30)36(4,5)6;1-22(2)28-11-8-12-29(19-28)33(35(36,37)38)39-34(41)30-17-18-32-31(20-30)23(3)24(4)40(32)21-25-13-15-27(16-14-25)26-9-6-5-7-10-26;1-23(2)30-12-9-13-31(20-30)25(4)36-35(38)32-18-19-34-33(21-32)24(3)26(5)37(34)22-27-14-16-29(17-15-27)28-10-7-6-8-11-28;1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-27(20-26)19-22(2)35(31)21-23-13-15-24(16-14-23)28-11-7-8-12-29(28)33(37)38;1-20-17-26-18-25(31(36)34-21(2)23-11-14-27(33)15-12-23)13-16-30(26)35(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38;4*2-1-3/h5-16,19-22,24,30,36H,17-18,23H2,1-4H3,(H,38,40);7-22,25H,23H2,1-6H3,(H,37,39);5-20,22,33H,21H2,1-4H3,(H,39,41);6-21,23,25H,22H2,1-5H3,(H,36,38);4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,34,36)(H,37,38);;;;/t36-;25-;33-;25-;;21-;;;;/m0010.0..../s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3342.91 g/mol, XLogP of 47.99, 43 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158284498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).