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

• ChemBase ID: 205440
• Molecular Formular: C20H16ClN3O
• Molecular Mass: 349.81354
• Monoisotopic Mass: 349.09818983
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16ClN3O/c1-12-19-16(15-7-2-3-8-17(15)24-19)10-18(23-12)20(25)22-11-13-5-4-6-14(21)9-13/h2-10,24H,11H2,1H3,(H,22,25)
• InChIKey: BJMZIQSZZMSHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261350
• PubChem CID: 5575855

CALCULATED PROPERTIES

• Acid pKa: 12.916178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.793187
• LogD (pH = 7.4): 3.7932658
• Log P: 3.793268
• Molar Refractivity: 98.9273 cm^3
• Polarizability: 40.07709 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds