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

• ChemBase ID: 190438
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(OC)ccc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2cccc(c2OC)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3
• InChIKey: CTXHTRWRNKBGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246348
• PubChem CID: 2948621

CALCULATED PROPERTIES

• Acid pKa: 15.18288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8833382
• LogD (pH = 7.4): 2.894829
• Log P: 2.8949776
• Molar Refractivity: 101.3878 cm^3
• Polarizability: 40.922676 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds