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

• ChemBase ID: 182817
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)O)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-25-16-8-10(6-7-15(16)22)17-18-12(9-14(21-17)19(23)24)11-4-2-3-5-13(11)20-18/h2-8,14,17,20-22H,9H2,1H3,(H,23,24)
• InChIKey: FJJFUMBHEOHXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238727
• PubChem CID: 2828329

CALCULATED PROPERTIES

• Acid pKa: 1.55523
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.13779211
• LogD (pH = 7.4): 0.07920461
• Log P: 0.13825653
• Molar Refractivity: 92.1364 cm^3
• Polarizability: 36.908424 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds