carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide

C35H34N4O3 — CID 157377390

About carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide

carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide (PubChem CID 157377390) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide
• PubChem CID: 157377390
• Molecular Formula: C35H34N4O3
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.26
• IUPAC Name: carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cnc4c(c3)CCCN4)cc12.O=C=O
• InChI: InChI=1S/C34H34N4O.CO2/c1-22-24(3)38(21-25-11-13-27(14-12-25)26-8-5-4-6-9-26)32-16-15-29(19-31(22)32)34(39)37-23(2)30-18-28-10-7-17-35-33(28)36-20-30;2-1-3/h4-6,8-9,11-16,18-20,23H,7,10,17,21H2,1-3H3,(H,35,36)(H,37,39);/t23-;/m0./s1
• InChIKey: BKMBMDCAJAKWIE-BQAIUKQQSA-N
• XLogP: 6.63
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide?

The IUPAC name of carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide (CID 157377390) is carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide.

What is the SMILES notation for carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide?

The canonical SMILES for carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cnc4c(c3)CCCN4)cc12.O=C=O.

What is the InChIKey of carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide?

The InChIKey is BKMBMDCAJAKWIE-BQAIUKQQSA-N. The full InChI is InChI=1S/C34H34N4O.CO2/c1-22-24(3)38(21-25-11-13-27(14-12-25)26-8-5-4-6-9-26)32-16-15-29(19-31(22)32)34(39)37-23(2)30-18-28-10-7-17-35-33(28)36-20-30;2-1-3/h4-6,8-9,11-16,18-20,23H,7,10,17,21H2,1-3H3,(H,35,36)(H,37,39);/t23-;/m0./s1.

What are the key properties of carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide?

carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 157377390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).