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

• ChemBase ID: 190042
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c12c(c3c([nH]1)ccc(c3)OCc1ccccc1)CC(NC2c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NC(Cc2c1[nH]c1c2cc(cc1)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H28N2O6/c1-33-23-11-17(12-24(34-2)27(23)35-3)25-26-20(14-22(30-25)28(31)32)19-13-18(9-10-21(19)29-26)36-15-16-7-5-4-6-8-16/h4-13,22,25,29-30H,14-15H2,1-3H3,(H,31,32)
• InChIKey: VRKRWENUJHICRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 6-(benzyloxy)-1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164245952
• PubChem CID: 3752816

CALCULATED PROPERTIES

• Acid pKa: 1.190672
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6896181
• LogD (pH = 7.4): 1.6159835
• Log P: 1.6902927
• Molar Refractivity: 134.1577 cm^3
• Polarizability: 53.448902 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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