2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

C35H33F3N2O — CID 71099267

About 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (PubChem CID 71099267) has the molecular formula C35H33F3N2O and a molecular weight of 554.66 g/mol. Its IUPAC name is 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
• PubChem CID: 71099267
• Molecular Formula: C35H33F3N2O
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12
• InChI: InChI=1S/C35H33F3N2O/c1-22(2)28-11-8-12-29(19-28)33(35(36,37)38)39-34(41)30-17-18-32-31(20-30)23(3)24(4)40(32)21-25-13-15-27(16-14-25)26-9-6-5-7-10-26/h5-20,22,33H,21H2,1-4H3,(H,39,41)/t33-/m1/s1
• InChIKey: PCUFWEXROLHTNF-MGBGTMOVSA-N
• XLogP: 9.13
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	9.13
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 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The IUPAC name of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (CID 71099267) is 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

What is the SMILES notation for 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The canonical SMILES for 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12.

What is the InChIKey of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The InChIKey is PCUFWEXROLHTNF-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H33F3N2O/c1-22(2)28-11-8-12-29(19-28)33(35(36,37)38)39-34(41)30-17-18-32-31(20-30)23(3)24(4)40(32)21-25-13-15-27(16-14-25)26-9-6-5-7-10-26/h5-20,22,33H,21H2,1-4H3,(H,39,41)/t33-/m1/s1.

What are the key properties of 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 9.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 71099267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).