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

• ChemBase ID: 204854
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCc1ccccc1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-15-21-18(17-11-5-6-12-19(17)25-21)14-20(24-15)22(26)23-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,25H,7,10,13H2,1H3,(H,23,26)
• InChIKey: PAANQTGBEZAWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260764
• PubChem CID: 5575299

CALCULATED PROPERTIES

• Acid pKa: 12.919723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9223704
• LogD (pH = 7.4): 3.922451
• Log P: 3.9224532
• Molar Refractivity: 103.4785 cm^3
• Polarizability: 41.982517 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds