carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C33H29FN2O3 — CID 159377859

About carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 159377859) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
• PubChem CID: 159377859
• Molecular Formula: C33H29FN2O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.22
• IUPAC Name: carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(F)c3)cc12.O=C=O
• InChI: InChI=1S/C32H29FN2O.CO2/c1-21-23(3)35(20-24-12-14-26(15-13-24)25-8-5-4-6-9-25)31-17-16-28(19-30(21)31)32(36)34-22(2)27-10-7-11-29(33)18-27;2-1-3/h4-19,22H,20H2,1-3H3,(H,34,36);/t22-;/m0./s1
• InChIKey: LKNUGQWJESHHIH-FTBISJDPSA-N
• XLogP: 7.02
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 159377859) is carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

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

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

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

The InChIKey is LKNUGQWJESHHIH-FTBISJDPSA-N. The full InChI is InChI=1S/C32H29FN2O.CO2/c1-21-23(3)35(20-24-12-14-26(15-13-24)25-8-5-4-6-9-25)31-17-16-28(19-30(21)31)32(36)34-22(2)27-10-7-11-29(33)18-27;2-1-3/h4-19,22H,20H2,1-3H3,(H,34,36);/t22-;/m0./s1.

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

carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 159377859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).