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

• ChemBase ID: 188459
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)O)O)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(c(c2)O)O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O4/c21-14-6-5-9(7-15(14)22)16-17-11(8-13(20-16)18(23)24)10-3-1-2-4-12(10)19-17/h1-7,13,16,19-22H,8H2,(H,23,24)
• InChIKey: LNQLXMJBKUUMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244369
• PubChem CID: 3723360

CALCULATED PROPERTIES

• Acid pKa: 1.5043523
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.0038505378
• LogD (pH = 7.4): -0.11613579
• Log P: -0.0027981761
• Molar Refractivity: 87.6541 cm^3
• Polarizability: 34.99489 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds