1-(4-oxo-4H-chromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 188078
• Molecular Formular: C21H16N2O4
• Molecular Mass: 360.36274
• Monoisotopic Mass: 360.111007
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(=O)c2c(oc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2coc3c(c2=O)cccc3)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H16N2O4/c24-20-12-6-2-4-8-17(12)27-10-14(20)19-18-13(9-16(23-19)21(25)26)11-5-1-3-7-15(11)22-18/h1-8,10,16,19,22-23H,9H2,(H,25,26)
• InChIKey: KVUHRGCWHSLKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxo-4H-chromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-oxochromen-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164243988
• PubChem CID: 3369769

CALCULATED PROPERTIES

• Acid pKa: 1.4104667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1939909
• LogD (pH = 7.4): -0.050188553
• Log P: 0.19745214
• Molar Refractivity: 98.2383 cm^3
• Polarizability: 39.07151 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds