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

C32H21N5O4 — CID 126303432

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

2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126303432) has the molecular formula C32H21N5O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126303432
• Molecular Formula: C32H21N5O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
• InChI: InChI=1S/C32H21N5O4/c38-32-26-9-2-4-10-27(26)34-31(30-17-22-7-1-6-12-29(22)41-30)36(32)33-18-23-20-35(28-11-5-3-8-25(23)28)19-21-13-15-24(16-14-21)37(39)40/h1-18,20H,19H2
• InChIKey: TWJKIGWOZNVKPZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 108.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126303432) is 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.

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

The InChIKey is TWJKIGWOZNVKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N5O4/c38-32-26-9-2-4-10-27(26)34-31(30-17-22-7-1-6-12-29(22)41-30)36(32)33-18-23-20-35(28-11-5-3-8-25(23)28)19-21-13-15-24(16-14-21)37(39)40/h1-18,20H,19H2.

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

2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 539.55 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).