2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetic acid

• ChemBase ID: 119911
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C(=O)O)C1
• Canonical SMILES: OC(=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H12N2O3/c16-12(13(17)18)15-6-5-11-9(7-15)8-3-1-2-4-10(8)14-11/h1-4,14H,5-7H2,(H,17,18)
• InChIKey: OFKIOTGJRRETMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetic acid
• IUPAC Traditional name: oxo(1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl)acetic acid
• Synonyms: 2-(3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-oxoacetic acid

Database IDs

• PubChem SID: 162108027
• PubChem CID: 38999808

CALCULATED PROPERTIES

• Acid pKa: 3.2023783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.353854
• LogD (pH = 7.4): -2.5157735
• Log P: 0.93108124
• Molar Refractivity: 65.0508 cm^3
• Polarizability: 25.723965 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds