methyl 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 190138
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(ccc(c1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC)OC
• InChI: InChI=1S/C21H22N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-10,17,20,22-23H,11H2,1-3H3
• InChIKey: YDORZSAYKLGECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-(2,5-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164246048
• PubChem CID: 3270023

CALCULATED PROPERTIES

• Acid pKa: 15.182881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8839772
• LogD (pH = 7.4): 2.8948374
• Log P: 2.8949776
• Molar Refractivity: 101.3878 cm^3
• Polarizability: 40.920193 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (3:2)
• Classification: Derivatives & analogs of Natural Compounds