4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

C29H25BrN4O3 — CID 126319550

About 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid

4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (PubChem CID 126319550) has the molecular formula C29H25BrN4O3 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
• PubChem CID: 126319550
• Molecular Formula: C29H25BrN4O3
• Molecular Weight: 557.45 g/mol
• Exact Mass: 556.11
• IUPAC Name: 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccc(C(=O)O)cc2)c2ccccc12
• InChI: InChI=1S/C29H25BrN4O3/c1-3-6-27-32-25-14-13-21(30)15-23(25)28(35)34(27)31-16-24-18(2)33(26-8-5-4-7-22(24)26)17-19-9-11-20(12-10-19)29(36)37/h4-5,7-16H,3,6,17H2,1-2H3,(H,36,37)
• InChIKey: PTYCPWZMIQKSRJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 89.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (CID 126319550) is 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccc(C(=O)O)cc2)c2ccccc12.

What is the InChIKey of 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The InChIKey is PTYCPWZMIQKSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O3/c1-3-6-27-32-25-14-13-21(30)15-23(25)28(35)34(27)31-16-24-18(2)33(26-8-5-4-7-22(24)26)17-19-9-11-20(12-10-19)29(36)37/h4-5,7-16H,3,6,17H2,1-2H3,(H,36,37).

What are the key properties of 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid has a molecular weight of 557.45 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126319550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).