2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C35H34N2O3 — CID 71074997

About 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074997) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 71074997
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)CCc3ccccc3)cc12
• InChI: InChI=1S/C35H34N2O3/c1-23(13-14-26-9-5-4-6-10-26)36-34(38)29-19-20-33-32(21-29)24(2)25(3)37(33)22-27-15-17-28(18-16-27)30-11-7-8-12-31(30)35(39)40/h4-12,15-21,23H,13-14,22H2,1-3H3,(H,36,38)(H,39,40)
• InChIKey: STHCMQVWLCELIQ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 71074997) is 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)CCc3ccccc3)cc12.

What is the InChIKey of 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is STHCMQVWLCELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-23(13-14-26-9-5-4-6-10-26)36-34(38)29-19-20-33-32(21-29)24(2)25(3)37(33)22-27-15-17-28(18-16-27)30-11-7-8-12-31(30)35(39)40/h4-12,15-21,23H,13-14,22H2,1-3H3,(H,36,38)(H,39,40).

What are the key properties of 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 530.67 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).