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

• ChemBase ID: 204034
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(c2ccc(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18N2O4/c1-25-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)27-3)13-6-4-5-7-15(13)22-20/h4-11,22H,1-3H3
• InChIKey: RPWHLBVLRZFEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259944
• PubChem CID: 5574620

CALCULATED PROPERTIES

• Acid pKa: 11.978188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7802107
• LogD (pH = 7.4): 3.780263
• Log P: 3.7802737
• Molar Refractivity: 100.6592 cm^3
• Polarizability: 42.624485 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds