6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

C31H28BrN5O3 — CID 126316993

About 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126316993) has the molecular formula C31H28BrN5O3 and a molecular weight of 598.50 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126316993
• Molecular Formula: C31H28BrN5O3
• Molecular Weight: 598.50 g/mol
• Exact Mass: 597.14
• IUPAC Name: 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H28BrN5O3/c1-20-27(25-9-5-6-10-29(25)35(20)19-21-11-14-24(15-12-21)37(39)40)18-33-36-30(22-7-3-2-4-8-22)34-28-16-13-23(32)17-26(28)31(36)38/h5-6,9-18,22H,2-4,7-8,19H2,1H3
• InChIKey: CCWWRLXOAVBVBE-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 95.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126316993) is 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is CCWWRLXOAVBVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN5O3/c1-20-27(25-9-5-6-10-29(25)35(20)19-21-11-14-24(15-12-21)37(39)40)18-33-36-30(22-7-3-2-4-8-22)34-28-16-13-23(32)17-26(28)31(36)38/h5-6,9-18,22H,2-4,7-8,19H2,1H3.

What are the key properties of 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 598.50 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126316993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).