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

• ChemBase ID: 187513
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)OC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COC(=O)c1nc(c2ccc(c(c2OC)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H20N2O5/c1-26-17-10-9-13(20(27-2)21(17)28-3)18-19-14(11-16(24-18)22(25)29-4)12-7-5-6-8-15(12)23-19/h5-11,23H,1-4H3
• InChIKey: UAOYVQRNIASKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243423
• PubChem CID: 5574321

CALCULATED PROPERTIES

• Acid pKa: 11.801056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.62259
• LogD (pH = 7.4): 3.6225872
• Log P: 3.6226025
• Molar Refractivity: 107.1224 cm^3
• Polarizability: 45.117104 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds