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

C32H20BrClN4O2 — CID 126301435

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126301435) has the molecular formula C32H20BrClN4O2 and a molecular weight of 607.90 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126301435
• Molecular Formula: C32H20BrClN4O2
• Molecular Weight: 607.90 g/mol
• Exact Mass: 606.05
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12
• InChI: InChI=1S/C32H20BrClN4O2/c33-23-13-14-29-21(15-23)16-30(40-29)31-36-27-11-5-2-9-25(27)32(39)38(31)35-17-22-19-37(28-12-6-3-8-24(22)28)18-20-7-1-4-10-26(20)34/h1-17,19H,18H2
• InChIKey: DNVOYFKUVRDFEK-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.90
LogP ≤ 5	8.11
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-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126301435) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12.

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

The InChIKey is DNVOYFKUVRDFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BrClN4O2/c33-23-13-14-29-21(15-23)16-30(40-29)31-36-27-11-5-2-9-25(27)32(39)38(31)35-17-22-19-37(28-12-6-3-8-24(22)28)18-20-7-1-4-10-26(20)34/h1-17,19H,18H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 607.90 g/mol, XLogP of 8.11, 5 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-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).