2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide

C35H28Cl2N4O — CID 126044042

About 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide

2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide (PubChem CID 126044042) has the molecular formula C35H28Cl2N4O and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide
• PubChem CID: 126044042
• Molecular Formula: C35H28Cl2N4O
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.16
• IUPAC Name: 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)N/N=C/c3c(C)n(Cc4ccccc4Cl)c4c(C)cccc34)c2c1
• InChI: InChI=1S/C35H28Cl2N4O/c1-21-11-16-32-28(17-21)29(18-33(39-32)24-12-14-26(36)15-13-24)35(42)40-38-19-30-23(3)41(20-25-8-4-5-10-31(25)37)34-22(2)7-6-9-27(30)34/h4-19H,20H2,1-3H3,(H,40,42)/b38-19+
• InChIKey: XZAKRPJBPPYMHG-OEPDXVHDSA-N
• XLogP: 8.90
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide (CID 126044042) is 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide is Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)N/N=C/c3c(C)n(Cc4ccccc4Cl)c4c(C)cccc34)c2c1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide?

The InChIKey is XZAKRPJBPPYMHG-OEPDXVHDSA-N. The full InChI is InChI=1S/C35H28Cl2N4O/c1-21-11-16-32-28(17-21)29(18-33(39-32)24-12-14-26(36)15-13-24)35(42)40-38-19-30-23(3)41(20-25-8-4-5-10-31(25)37)34-22(2)7-6-9-27(30)34/h4-19H,20H2,1-3H3,(H,40,42)/b38-19+.

What are the key properties of 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide?

2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide has a molecular weight of 591.54 g/mol, XLogP of 8.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide is sourced from PubChem (CID 126044042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).