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

• ChemBase ID: 186477
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(c(cc1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1c(OC)ccc(c1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-26-16-9-8-12(19(27-2)20(16)28-3)17-18-13(10-15(23-17)21(24)25)11-6-4-5-7-14(11)22-18/h4-9,15,17,22-23H,10H2,1-3H3,(H,24,25)
• InChIKey: NEEYWOPERFZLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242387
• PubChem CID: 2828652

CALCULATED PROPERTIES

• Acid pKa: 1.3628203
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.1323519
• LogD (pH = 7.4): -0.038113113
• Log P: 0.13420507
• Molar Refractivity: 103.0819 cm^3
• Polarizability: 41.34258 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds