4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

C34H23ClN4O4 — CID 126301800

About 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (PubChem CID 126301800) has the molecular formula C34H23ClN4O4 and a molecular weight of 587.04 g/mol. Its IUPAC name is 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
• PubChem CID: 126301800
• Molecular Formula: C34H23ClN4O4
• Molecular Weight: 587.04 g/mol
• Exact Mass: 586.14
• IUPAC Name: 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
• SMILES: Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H23ClN4O4/c1-20-27(25-6-3-5-9-29(25)38(20)19-21-10-12-22(13-11-21)34(41)42)18-36-39-32(37-28-8-4-2-7-26(28)33(39)40)31-17-23-16-24(35)14-15-30(23)43-31/h2-18H,19H2,1H3,(H,41,42)
• InChIKey: FVRBPFBJVYHZEA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 102.62 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	587.04
LogP ≤ 5	7.35
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 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (CID 126301800) is 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is Cc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The InChIKey is FVRBPFBJVYHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClN4O4/c1-20-27(25-6-3-5-9-29(25)38(20)19-21-10-12-22(13-11-21)34(41)42)18-36-39-32(37-28-8-4-2-7-26(28)33(39)40)31-17-23-16-24(35)14-15-30(23)43-31/h2-18H,19H2,1H3,(H,41,42).

What are the key properties of 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid has a molecular weight of 587.04 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126301800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).