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

• ChemBase ID: 206219
• Molecular Formular: C20H15Cl2N3O
• Molecular Mass: 384.2586
• Monoisotopic Mass: 383.05921748
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H15Cl2N3O/c1-11-19-15(14-4-2-3-5-17(14)25-19)9-18(24-11)20(26)23-10-12-6-7-13(21)8-16(12)22/h2-9,25H,10H2,1H3,(H,23,26)
• InChIKey: KHNLCNLBYBSHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262129
• PubChem CID: 5582356

CALCULATED PROPERTIES

• Acid pKa: 12.915965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3972316
• LogD (pH = 7.4): 4.3973103
• Log P: 4.3973126
• Molar Refractivity: 103.7321 cm^3
• Polarizability: 41.91453 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