3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

C31H24N4O — CID 126407233

About 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407233) has the molecular formula C31H24N4O and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
• PubChem CID: 126407233
• Molecular Formula: C31H24N4O
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
• SMILES: Cc1ccc(Cn2cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1
• InChI: InChI=1S/C31H24N4O/c1-22-15-17-23(18-16-22)20-34-21-25(26-11-6-8-14-29(26)34)19-32-35-30(24-9-3-2-4-10-24)33-28-13-7-5-12-27(28)31(35)36/h2-19,21H,20H2,1H3
• InChIKey: JDOHNUVBEMJNPQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?

The IUPAC name of 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407233) is 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

What is the SMILES notation for 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?

The canonical SMILES for 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is Cc1ccc(Cn2cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c3ccccc32)cc1.

What is the InChIKey of 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?

The InChIKey is JDOHNUVBEMJNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O/c1-22-15-17-23(18-16-22)20-34-21-25(26-11-6-8-14-29(26)34)19-32-35-30(24-9-3-2-4-10-24)33-28-13-7-5-12-27(28)31(35)36/h2-19,21H,20H2,1H3.

What are the key properties of 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?

3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 468.56 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).