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

C32H20BrFN4O2 — CID 126310571

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126310571) has the molecular formula C32H20BrFN4O2 and a molecular weight of 591.44 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310571
• Molecular Formula: C32H20BrFN4O2
• Molecular Weight: 591.44 g/mol
• Exact Mass: 590.08
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cn(Cc2cccc(F)c2)c2ccccc12
• InChI: InChI=1S/C32H20BrFN4O2/c33-23-12-13-29-21(15-23)16-30(40-29)31-36-27-10-3-1-9-26(27)32(39)38(31)35-17-22-19-37(28-11-4-2-8-25(22)28)18-20-6-5-7-24(34)14-20/h1-17,19H,18H2
• InChIKey: KCEQPTYNDQBBCI-UHFFFAOYSA-N
• XLogP: 7.60
• 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	591.44
LogP ≤ 5	7.60
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-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126310571) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cn(Cc2cccc(F)c2)c2ccccc12.

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

The InChIKey is KCEQPTYNDQBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BrFN4O2/c33-23-12-13-29-21(15-23)16-30(40-29)31-36-27-10-3-1-9-26(27)32(39)38(31)35-17-22-19-37(28-11-4-2-8-25(22)28)18-20-6-5-7-24(34)14-20/h1-17,19H,18H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 591.44 g/mol, XLogP of 7.60, 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-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).