3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C30H27ClN4O — CID 126313374

About 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126313374) has the molecular formula C30H27ClN4O and a molecular weight of 495.03 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126313374
• Molecular Formula: C30H27ClN4O
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.19
• IUPAC Name: 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C30H27ClN4O/c31-24-16-14-21(15-17-24)19-34-20-23(25-10-5-7-13-28(25)34)18-32-35-29(22-8-2-1-3-9-22)33-27-12-6-4-11-26(27)30(35)36/h4-7,10-18,20,22H,1-3,8-9,19H2
• InChIKey: RYHJNTIFWCHIGK-UHFFFAOYSA-N
• XLogP: 6.98
• 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	495.03
LogP ≤ 5	6.98
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-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126313374) is 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12.

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

The InChIKey is RYHJNTIFWCHIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O/c31-24-16-14-21(15-17-24)19-34-20-23(25-10-5-7-13-28(25)34)18-32-35-29(22-8-2-1-3-9-22)33-27-12-6-4-11-26(27)30(35)36/h4-7,10-18,20,22H,1-3,8-9,19H2.

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

3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 495.03 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126313374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).