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

• ChemBase ID: 206836
• Molecular Formular: C21H18ClN3O
• Molecular Mass: 363.84012
• Monoisotopic Mass: 363.11383989
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18ClN3O/c1-13-20-17(16-4-2-3-5-18(16)25-20)12-19(24-13)21(26)23-11-10-14-6-8-15(22)9-7-14/h2-9,12,25H,10-11H2,1H3,(H,23,26)
• InChIKey: JWFIFXRWPKBMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262746
• PubChem CID: 5576634

CALCULATED PROPERTIES

• Acid pKa: 12.919508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0818467
• LogD (pH = 7.4): 4.081927
• Log P: 4.081929
• Molar Refractivity: 103.6823 cm^3
• Polarizability: 41.92461 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds