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

• ChemBase ID: 206112
• Molecular Formular: C20H16ClN3O2
• Molecular Mass: 365.81294
• Monoisotopic Mass: 365.09310445
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCO)c1c(Cl)cccc1
• Canonical SMILES: OCCNC(=O)c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16ClN3O2/c21-15-7-3-1-6-13(15)18-19-14(12-5-2-4-8-16(12)23-19)11-17(24-18)20(26)22-9-10-25/h1-8,11,23,25H,9-10H2,(H,22,26)
• InChIKey: KLIFVEHYRDYAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262022
• PubChem CID: 5582246

CALCULATED PROPERTIES

• Acid pKa: 12.232623
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2803974
• LogD (pH = 7.4): 3.2803926
• Log P: 3.2803984
• Molar Refractivity: 100.7797 cm^3
• Polarizability: 42.160442 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds