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

• ChemBase ID: 189332
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccccc1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C21H19N3O/c1-14-20-17(16-9-5-6-10-18(16)24-20)13-19(23-14)21(25)22-12-11-15-7-3-2-4-8-15/h2-10,13,24H,11-12H2,1H3,(H,22,25)
• InChIKey: QASWOHOSTSGRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245242
• PubChem CID: 5416655

CALCULATED PROPERTIES

• Acid pKa: 12.919508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4778018
• LogD (pH = 7.4): 3.4778821
• Log P: 3.4778845
• Molar Refractivity: 98.8775 cm^3
• Polarizability: 40.135292 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