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

C26H21BrN4O — CID 126296546

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

6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126296546) has the molecular formula C26H21BrN4O and a molecular weight of 485.39 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126296546
• Molecular Formula: C26H21BrN4O
• Molecular Weight: 485.39 g/mol
• Exact Mass: 484.09
• IUPAC Name: 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(Cn2cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1
• InChI: InChI=1S/C26H21BrN4O/c1-17-6-5-7-19(12-17)15-30-16-20(22-8-3-4-9-25(22)30)14-28-31-18(2)29-24-11-10-21(27)13-23(24)26(31)32/h3-14,16H,15H2,1-2H3
• InChIKey: SLJNWZJZVRFEMN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	5.66
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 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126296546) is 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is Cc1cccc(Cn2cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1.

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

The InChIKey is SLJNWZJZVRFEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O/c1-17-6-5-7-19(12-17)15-30-16-20(22-8-3-4-9-25(22)30)14-28-31-18(2)29-24-11-10-21(27)13-23(24)26(31)32/h3-14,16H,15H2,1-2H3.

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

6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 485.39 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).