2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one

C28H19ClN4O2 — CID 126309273

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126309273) has the molecular formula C28H19ClN4O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126309273
• Molecular Formula: C28H19ClN4O2
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.12
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: C=CCn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C28H19ClN4O2/c1-2-13-32-17-19(21-7-4-6-10-24(21)32)16-30-33-27(31-23-9-5-3-8-22(23)28(33)34)26-15-18-14-20(29)11-12-25(18)35-26/h2-12,14-17H,1,13H2
• InChIKey: GDYIWAZADSGTBX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one (CID 126309273) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one is C=CCn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21.

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

The InChIKey is GDYIWAZADSGTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O2/c1-2-13-32-17-19(21-7-4-6-10-24(21)32)16-30-33-27(31-23-9-5-3-8-22(23)28(33)34)26-15-18-14-20(29)11-12-25(18)35-26/h2-12,14-17H,1,13H2.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 478.94 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).