2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid

• ChemBase ID: 1538
• Molecular Formular: C17H12N2O3
• Molecular Mass: 292.28878
• Monoisotopic Mass: 292.08479225
• SMILES: OC(=O)Cc1c2[nH]c(=O)c3ccccc3n2c2c1cccc2
• Canonical SMILES: OC(=O)Cc1c2ccccc2n2c1[nH]c(=O)c1c2cccc1
• InChI: InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
• InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid
• IUPAC Traditional name: {5-oxo-6H-indolo[1,2-a]quinazolin-7-yl}acetic acid
• Synonyms: (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid

Database IDs

• PubChem SID: 160964995; 46507899
• PubChem CID: 447682

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2158318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9348621
• LogD (pH = 7.4): -0.82509786
• Log P: 2.2393
• Molar Refractivity: 92.1745 cm^3
• Polarizability: 32.287426 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -3.35
• Solubility (Water): 1.30e-01 g/l

DETAILS

DrugBank - DB01765

Drug information: experimental