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

• ChemBase ID: 186655
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2cc(OC)c(c(c2)OC)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H24N2O5/c1-26-17-9-12(10-18(27-2)21(17)28-3)19-20-14(11-16(24-19)22(25)29-4)13-7-5-6-8-15(13)23-20/h5-10,16,19,23-24H,11H2,1-4H3
• InChIKey: COBLTLPBNAVOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242565
• PubChem CID: 3779532

CALCULATED PROPERTIES

• Acid pKa: 15.185019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7129653
• LogD (pH = 7.4): 2.7369912
• Log P: 2.7373064
• Molar Refractivity: 107.851 cm^3
• Polarizability: 43.437622 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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