1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 187499
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25)
• InChIKey: SAADZRJBOQGELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164243409
• PubChem CID: 2828312

CALCULATED PROPERTIES

• Acid pKa: 1.3531152
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.12483014
• LogD (pH = 7.4): 0.047671195
• Log P: 0.12552537
• Molar Refractivity: 103.0819 cm^3
• Polarizability: 41.34234 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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