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

C25H18BrN5O3 — CID 126303684

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

6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126303684) has the molecular formula C25H18BrN5O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126303684
• Molecular Formula: C25H18BrN5O3
• Molecular Weight: 516.36 g/mol
• Exact Mass: 515.06
• IUPAC Name: 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
• InChI: InChI=1S/C25H18BrN5O3/c1-16-28-23-10-9-19(26)12-22(23)25(32)30(16)27-13-18-15-29(24-8-3-2-7-21(18)24)14-17-5-4-6-20(11-17)31(33)34/h2-13,15H,14H2,1H3
• InChIKey: UAAOMPVDVBGCTA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 95.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.36
LogP ≤ 5	5.26
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-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126303684) is 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12.

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

The InChIKey is UAAOMPVDVBGCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O3/c1-16-28-23-10-9-19(26)12-22(23)25(32)30(16)27-13-18-15-29(24-8-3-2-7-21(18)24)14-17-5-4-6-20(11-17)31(33)34/h2-13,15H,14H2,1H3.

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

6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 516.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).