2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile

C28H19N5O3 — CID 126294842

About 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile

2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile (PubChem CID 126294842) has the molecular formula C28H19N5O3 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile
• PubChem CID: 126294842
• Molecular Formula: C28H19N5O3
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC#N)c4ccccc34)cc12
• InChI: InChI=1S/C28H19N5O3/c1-35-24-11-6-12-25-21(24)15-26(36-25)27-31-22-9-4-2-8-20(22)28(34)33(27)30-16-18-17-32(14-13-29)23-10-5-3-7-19(18)23/h2-12,15-17H,14H2,1H3
• InChIKey: BLDKMQGQNALKTE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 98.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile (CID 126294842) is 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC#N)c4ccccc34)cc12.

What is the InChIKey of 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The InChIKey is BLDKMQGQNALKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O3/c1-35-24-11-6-12-25-21(24)15-26(36-25)27-31-22-9-4-2-8-20(22)28(34)33(27)30-16-18-17-32(14-13-29)23-10-5-3-7-19(18)23/h2-12,15-17H,14H2,1H3.

What are the key properties of 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile has a molecular weight of 473.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126294842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).