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

C32H30N4O3 — CID 126309921

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

4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (PubChem CID 126309921) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
• PubChem CID: 126309921
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
• SMILES: Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H30N4O3/c1-21-27(25-11-6-8-14-29(25)35(21)20-22-15-17-24(18-16-22)32(38)39)19-33-36-30(23-9-3-2-4-10-23)34-28-13-7-5-12-26(28)31(36)37/h5-8,11-19,23H,2-4,9-10,20H2,1H3,(H,38,39)
• InChIKey: JSNSMSHNMBOONM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 89.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	6.34
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-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid (CID 126309921) is 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1.

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

The InChIKey is JSNSMSHNMBOONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-21-27(25-11-6-8-14-29(25)35(21)20-22-15-17-24(18-16-22)32(38)39)19-33-36-30(23-9-3-2-4-10-23)34-28-13-7-5-12-26(28)31(36)37/h5-8,11-19,23H,2-4,9-10,20H2,1H3,(H,38,39).

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

4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid has a molecular weight of 518.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 126309921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).