2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C70H66Br2N4O6 — CID 158719707

About 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 158719707) has the molecular formula C70H66Br2N4O6 and a molecular weight of 1219.13 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 158719707
• Molecular Formula: C70H66Br2N4O6
• Molecular Weight: 1219.13 g/mol
• Exact Mass: 1216.33
• IUPAC Name: 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12
• InChI: InChI=1S/C37H37BrN2O3.C33H29BrN2O3/c1-23-25(3)40(34-19-18-29(21-33(23)34)35(41)39-24(2)28-10-9-11-30(38)20-28)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)36(42)43-37(4,5)6;1-20-22(3)36(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)33(38)39)31-16-15-26(18-30(20)31)32(37)35-21(2)25-7-6-8-27(34)17-25/h7-21,24H,22H2,1-6H3,(H,39,41);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t24-;21-/m00/s1
• InChIKey: IJTIXTWASNYHMZ-SZPPVXOUSA-N
• XLogP: 17.11
• TPSA: 131.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.13
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 158719707) is 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

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

The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.

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

The InChIKey is IJTIXTWASNYHMZ-SZPPVXOUSA-N. The full InChI is InChI=1S/C37H37BrN2O3.C33H29BrN2O3/c1-23-25(3)40(34-19-18-29(21-33(23)34)35(41)39-24(2)28-10-9-11-30(38)20-28)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)36(42)43-37(4,5)6;1-20-22(3)36(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)33(38)39)31-16-15-26(18-30(20)31)32(37)35-21(2)25-7-6-8-27(34)17-25/h7-21,24H,22H2,1-6H3,(H,39,41);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t24-;21-/m00/s1.

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

2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1219.13 g/mol, XLogP of 17.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 158719707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).