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

C34H24ClN5O3 — CID 126300173

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

2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126300173) has the molecular formula C34H24ClN5O3 and a molecular weight of 586.05 g/mol. Its IUPAC name is 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126300173
• Molecular Formula: C34H24ClN5O3
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.16
• IUPAC Name: 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)c3ccccc32)cc1
• InChI: InChI=1S/C34H24ClN5O3/c1-21-10-13-25(14-11-21)37-32(41)20-39-19-23(26-6-3-5-9-29(26)39)18-36-40-33(38-28-8-4-2-7-27(28)34(40)42)31-17-22-16-24(35)12-15-30(22)43-31/h2-19H,20H2,1H3,(H,37,41)
• InChIKey: MZBLWCBEQZDNGI-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	7.25
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-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide (CID 126300173) is 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)c3ccccc32)cc1.

What is the InChIKey of 2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is MZBLWCBEQZDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClN5O3/c1-21-10-13-25(14-11-21)37-32(41)20-39-19-23(26-6-3-5-9-29(26)39)18-36-40-33(38-28-8-4-2-7-27(28)34(40)42)31-17-22-16-24(35)12-15-30(22)43-31/h2-19H,20H2,1H3,(H,37,41).

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

2-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 586.05 g/mol, XLogP of 7.25, 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-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126300173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).