2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C35H34N2O3 — CID 71074845

About 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074845) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 71074845
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCc1ccccc1C(C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C35H34N2O3/c1-5-26-10-6-7-11-29(26)23(3)36-34(38)28-18-19-33-32(20-28)22(2)24(4)37(33)21-25-14-16-27(17-15-25)30-12-8-9-13-31(30)35(39)40/h6-20,23H,5,21H2,1-4H3,(H,36,38)(H,39,40)
• InChIKey: ZWFGBYOUCRKLHM-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	7.73
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-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074845) is 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is CCc1ccccc1C(C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is ZWFGBYOUCRKLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-5-26-10-6-7-11-29(26)23(3)36-34(38)28-18-19-33-32(20-28)22(2)24(4)37(33)21-25-14-16-27(17-15-25)30-12-8-9-13-31(30)35(39)40/h6-20,23H,5,21H2,1-4H3,(H,36,38)(H,39,40).

What are the key properties of 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 530.67 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).