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

• ChemBase ID: 207191
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C20H17N3O/c24-20(21-11-10-14-6-2-1-3-7-14)18-12-16-15-8-4-5-9-17(15)23-19(16)13-22-18/h1-9,12-13,23H,10-11H2,(H,21,24)
• InChIKey: GISJKULBPFTPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263101
• PubChem CID: 1778329

CALCULATED PROPERTIES

• Acid pKa: 12.417956
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.346499
• LogD (pH = 7.4): 3.3465104
• Log P: 3.3465142
• Molar Refractivity: 94.286 cm^3
• Polarizability: 38.37073 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