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

• ChemBase ID: 188550
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c1-2-25-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,2,11H2,1H3,(H,23,24)
• InChIKey: ATAAUEOFIFSLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244460
• PubChem CID: 2903026

CALCULATED PROPERTIES

• Acid pKa: 1.6127182
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.79735404
• LogD (pH = 7.4): 0.7541606
• Log P: 0.79765326
• Molar Refractivity: 94.9041 cm^3
• Polarizability: 38.156883 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds