1-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206667
• Molecular Formular: C23H20ClN3O2
• Molecular Mass: 405.8768
• Monoisotopic Mass: 405.12440458
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC1OCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C23H20ClN3O2/c24-18-9-3-1-8-16(18)21-22-17(15-7-2-4-10-19(15)26-22)12-20(27-21)23(28)25-13-14-6-5-11-29-14/h1-4,7-10,12,14,26H,5-6,11,13H2,(H,25,28)
• InChIKey: MZGIAKOIQVDMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262577
• PubChem CID: 5893385

CALCULATED PROPERTIES

• Acid pKa: 12.232623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3890886
• LogD (pH = 7.4): 4.389084
• Log P: 4.389089
• Molar Refractivity: 112.7421 cm^3
• Polarizability: 47.03529 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds