2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one

C26H17BrN4O2 — CID 126292636

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126292636) has the molecular formula C26H17BrN4O2 and a molecular weight of 497.35 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126292636
• Molecular Formula: C26H17BrN4O2
• Molecular Weight: 497.35 g/mol
• Exact Mass: 496.05
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: Cn1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C26H17BrN4O2/c1-30-15-17(19-6-3-5-9-22(19)30)14-28-31-25(29-21-8-4-2-7-20(21)26(31)32)24-13-16-12-18(27)10-11-23(16)33-24/h2-15H,1H3
• InChIKey: WIBOQYWYVBAESE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one (CID 126292636) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one is Cn1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one?

The InChIKey is WIBOQYWYVBAESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN4O2/c1-30-15-17(19-6-3-5-9-22(19)30)14-28-31-25(29-21-8-4-2-7-20(21)26(31)32)24-13-16-12-18(27)10-11-23(16)33-24/h2-15H,1H3.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 497.35 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126292636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).