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

C32H28ClN3O3 — CID 159405156

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

carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 159405156) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
• PubChem CID: 159405156
• Molecular Formula: C32H28ClN3O3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.18
• IUPAC Name: carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)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)c3ccncc3Cl)cc12.O=C=O
• InChI: InChI=1S/C31H28ClN3O.CO2/c1-20-22(3)35(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)30-14-13-26(17-28(20)30)31(36)34-21(2)27-15-16-33-18-29(27)32;2-1-3/h4-18,21H,19H2,1-3H3,(H,34,36);/t21-;/m0./s1
• InChIKey: LNVYURUOWWOSDH-BOXHHOBZSA-N
• XLogP: 6.93
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?

The IUPAC name of carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 159405156) is carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

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

The canonical SMILES for carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)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)c3ccncc3Cl)cc12.O=C=O.

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

The InChIKey is LNVYURUOWWOSDH-BOXHHOBZSA-N. The full InChI is InChI=1S/C31H28ClN3O.CO2/c1-20-22(3)35(19-23-9-11-25(12-10-23)24-7-5-4-6-8-24)30-14-13-26(17-28(20)30)31(36)34-21(2)27-15-16-33-18-29(27)32;2-1-3/h4-18,21H,19H2,1-3H3,(H,34,36);/t21-;/m0./s1.

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

carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 159405156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).