3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C195H169Br3N14O22 — CID 159820911

About 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 159820911) has the molecular formula C195H169Br3N14O22 and a molecular weight of 3300.28 g/mol. Its IUPAC name is 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 159820911
• Molecular Formula: C195H169Br3N14O22
• Molecular Weight: 3300.28 g/mol
• Exact Mass: 3295.01
• IUPAC Name: 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc([N+](=O)[O-])cc1.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
• InChI: InChI=1S/C34H32N2O3.2C33H29BrN2O3.C33H29N3O5.C31H25BrN2O3.C31H25N3O5/c1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;1-20-22(3)36(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)35-21(2)23-11-14-28(34)15-12-23;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41;1-20(21-9-12-27(32)13-10-21)33-30(35)24-11-14-29-23(18-24)15-16-34(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-9-12-27(13-10-21)34(38)39)32-30(35)24-11-14-29-23(18-24)15-16-33(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);2*4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2-18,20H,19H2,1H3,(H,32,35)(H,36,37)/t;3*21-;2*20-/m.00000/s1
• InChIKey: NMFKSWJCCUFGRB-VGEBTRCESA-N
• XLogP: 44.24
• TPSA: 514.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3300.28
LogP ≤ 5	44.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 159820911) is 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc([N+](=O)[O-])cc1.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.

What is the InChIKey of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NMFKSWJCCUFGRB-VGEBTRCESA-N. The full InChI is InChI=1S/C34H32N2O3.2C33H29BrN2O3.C33H29N3O5.C31H25BrN2O3.C31H25N3O5/c1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;1-20-22(3)36(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)35-21(2)23-11-14-28(34)15-12-23;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41;1-20(21-9-12-27(32)13-10-21)33-30(35)24-11-14-29-23(18-24)15-16-34(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-9-12-27(13-10-21)34(38)39)32-30(35)24-11-14-29-23(18-24)15-16-33(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);2*4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2-18,20H,19H2,1H3,(H,32,35)(H,36,37)/t;3*21-;2*20-/m.00000/s1.

What are the key properties of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3300.28 g/mol, XLogP of 44.24, 45 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 159820911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).