2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide

C35H26BrN5O3 — CID 126293457

About 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide

2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126293457) has the molecular formula C35H26BrN5O3 and a molecular weight of 644.53 g/mol. Its IUPAC name is 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126293457
• Molecular Formula: C35H26BrN5O3
• Molecular Weight: 644.53 g/mol
• Exact Mass: 643.12
• IUPAC Name: 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)Cn1c(C)c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C35H26BrN5O3/c1-21-9-3-6-12-28(21)38-33(42)20-40-22(2)27(25-10-5-8-14-30(25)40)19-37-41-34(39-29-13-7-4-11-26(29)35(41)43)32-18-23-17-24(36)15-16-31(23)44-32/h3-19H,20H2,1-2H3,(H,38,42)
• InChIKey: SZPMHSZFZSNGND-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
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]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide (CID 126293457) is 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c(C)c(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]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is SZPMHSZFZSNGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BrN5O3/c1-21-9-3-6-12-28(21)38-33(42)20-40-22(2)27(25-10-5-8-14-30(25)40)19-37-41-34(39-29-13-7-4-11-26(29)35(41)43)32-18-23-17-24(36)15-16-31(23)44-32/h3-19H,20H2,1-2H3,(H,38,42).

What are the key properties of 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide?

2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 644.53 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 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]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126293457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).