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

C30H24N4O3 — CID 126314881

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126314881) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126314881
• Molecular Formula: C30H24N4O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: C=CCn1c(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C30H24N4O3/c1-4-16-33-19(2)23(20-10-6-8-13-25(20)33)18-31-34-29(32-24-12-7-5-11-21(24)30(34)35)28-17-22-26(36-3)14-9-15-27(22)37-28/h4-15,17-18H,1,16H2,2-3H3
• InChIKey: YNOOVKGUDBDIQL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one (CID 126314881) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one is C=CCn1c(C)c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c2ccccc21.

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

The InChIKey is YNOOVKGUDBDIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-4-16-33-19(2)23(20-10-6-8-13-25(20)33)18-31-34-29(32-24-12-7-5-11-21(24)30(34)35)28-17-22-26(36-3)14-9-15-27(22)37-28/h4-15,17-18H,1,16H2,2-3H3.

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 488.55 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126314881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).