2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile

C27H16BrN5O2 — CID 126315081

About 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile

2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile (PubChem CID 126315081) has the molecular formula C27H16BrN5O2 and a molecular weight of 522.36 g/mol. Its IUPAC name is 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile
• PubChem CID: 126315081
• Molecular Formula: C27H16BrN5O2
• Molecular Weight: 522.36 g/mol
• Exact Mass: 521.05
• IUPAC Name: 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile
• SMILES: N#CCn1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C27H16BrN5O2/c28-19-9-10-24-17(13-19)14-25(35-24)26-31-22-7-3-1-6-21(22)27(34)33(26)30-15-18-16-32(12-11-29)23-8-4-2-5-20(18)23/h1-10,13-16H,12H2
• InChIKey: ZQINEHDGKOFNFD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 89.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile (CID 126315081) is 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile is N#CCn1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21.

What is the InChIKey of 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

The InChIKey is ZQINEHDGKOFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN5O2/c28-19-9-10-24-17(13-19)14-25(35-24)26-31-22-7-3-1-6-21(22)27(34)33(26)30-15-18-16-32(12-11-29)23-8-4-2-5-20(18)23/h1-10,13-16H,12H2.

What are the key properties of 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile?

2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile has a molecular weight of 522.36 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126315081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).