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

• ChemBase ID: 186775
• Molecular Formular: C19H13ClN2O2
• Molecular Mass: 336.77172
• Monoisotopic Mass: 336.06655535
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)OC)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H13ClN2O2/c1-24-19(23)16-10-13-11-6-3-5-9-15(11)21-18(13)17(22-16)12-7-2-4-8-14(12)20/h2-10,21H,1H3
• InChIKey: WJGKCSBYCDDNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242685
• PubChem CID: 5421890

CALCULATED PROPERTIES

• Acid pKa: 11.82994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.699652
• LogD (pH = 7.4): 4.6996465
• Log P: 4.699661
• Molar Refractivity: 92.5376 cm^3
• Polarizability: 39.479805 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds