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

• ChemBase ID: 191633
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OCC)OC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-3-27-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)25)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,3,11H2,1-2H3,(H,24,25)
• InChIKey: ARQBIPNBQSNAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247543
• PubChem CID: 3305557

CALCULATED PROPERTIES

• Acid pKa: 1.4684637
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63937485
• LogD (pH = 7.4): 0.5811016
• Log P: 0.6398541
• Molar Refractivity: 101.3673 cm^3
• Polarizability: 40.665443 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds