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

C166H150BrN11O17 — CID 159282858

About 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 159282858) has the molecular formula C166H150BrN11O17 and a molecular weight of 2650.99 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 159282858
• Molecular Formula: C166H150BrN11O17
• Molecular Weight: 2650.99 g/mol
• Exact Mass: 2648.04
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCC(NC(=O)c1ccc2c(c1)c(C)cn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.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)c3)cc12.Cc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.O=C=O
• InChI: InChI=1S/C35H36N2O.2C33H30N2O3.C32H27BrN2O3.C32H27N3O5.CO2/c1-23(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)26-17-18-31-29(19-26)22(2)20-35(31)21-23-13-15-24(16-14-23)27-11-7-8-12-28(27)33(37)38;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;1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40;2-1-3/h6-21,23,25H,22H2,1-5H3,(H,36,38);2*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);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);/t25-;;;2*21-;/m0..00./s1
• InChIKey: KZDJBSQUOLOGKL-KHPKFANJSA-N
• XLogP: 36.87
• TPSA: 396.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2650.99
LogP ≤ 5	36.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 159282858) is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)c(C)cn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.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)c3)cc12.Cc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is KZDJBSQUOLOGKL-KHPKFANJSA-N. The full InChI is InChI=1S/C35H36N2O.2C33H30N2O3.C32H27BrN2O3.C32H27N3O5.CO2/c1-23(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)26-17-18-31-29(19-26)22(2)20-35(31)21-23-13-15-24(16-14-23)27-11-7-8-12-28(27)33(37)38;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;1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40;2-1-3/h6-21,23,25H,22H2,1-5H3,(H,36,38);2*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);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);/t25-;;;2*21-;/m0..00./s1.

What are the key properties of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 2650.99 g/mol, XLogP of 36.87, 38 rotatable bonds, 9 hydrogen bond donors, and 18 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;carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 159282858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).