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

• ChemBase ID: 187341
• Molecular Formular: C19H17ClN2O2
• Molecular Mass: 340.80348
• Monoisotopic Mass: 340.09785547
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccccc2Cl)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H17ClN2O2/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/h2-9,16-17,21-22H,10H2,1H3
• InChIKey: YKRANILUQAWNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243251
• PubChem CID: 541453

CALCULATED PROPERTIES

• Acid pKa: 15.1839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.803622
• LogD (pH = 7.4): 3.8142278
• Log P: 3.8143647
• Molar Refractivity: 93.2662 cm^3
• Polarizability: 37.75446 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds