2-(1H-indol-3-yl)quinoline-4-carboxylic acid

• ChemBase ID: 124294
• Molecular Formular: C18H12N2O2
• Molecular Mass: 288.30008
• Monoisotopic Mass: 288.08987763
• SMILES: c1(c2nc3c(c(c2)C(=O)O)cccc3)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H12N2O2/c21-18(22)13-9-17(20-16-8-4-2-5-11(13)16)14-10-19-15-7-3-1-6-12(14)15/h1-10,19H,(H,21,22)
• InChIKey: DASAQOOBWVAYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(1H-indol-3-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1H-indol-3-yl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162218647
• PubChem CID: 22616994

CALCULATED PROPERTIES

• Acid pKa: 3.5641966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9866436
• LogD (pH = 7.4): 0.5638356
• Log P: 3.920321
• Molar Refractivity: 83.0862 cm^3
• Polarizability: 35.58173 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds