N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C33H31ClN2O — CID 71099318

About N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099318) has the molecular formula C33H31ClN2O and a molecular weight of 507.08 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
• PubChem CID: 71099318
• Molecular Formula: C33H31ClN2O
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
• SMILES: Cc1cc(Cl)ccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H31ClN2O/c1-21-18-29(34)15-16-30(21)23(3)35-33(37)28-14-17-32-31(19-28)22(2)24(4)36(32)20-25-10-12-27(13-11-25)26-8-6-5-7-9-26/h5-19,23H,20H2,1-4H3,(H,35,37)/t23-/m0/s1
• InChIKey: SZTZVRYRNHQXIG-QHCPKHFHSA-N
• XLogP: 8.43
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099318) is N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1cc(Cl)ccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?

The InChIKey is SZTZVRYRNHQXIG-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H31ClN2O/c1-21-18-29(34)15-16-30(21)23(3)35-33(37)28-14-17-32-31(19-28)22(2)24(4)36(32)20-25-10-12-27(13-11-25)26-8-6-5-7-9-26/h5-19,23H,20H2,1-4H3,(H,35,37)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?

N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 507.08 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).