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

• ChemBase ID: 207004
• Molecular Formular: C28H25N3O
• Molecular Mass: 419.5176
• Monoisotopic Mass: 419.19976244
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C28H25N3O/c32-28(29-18-17-21-11-5-2-6-12-21)26-19-23-22-13-7-8-14-24(22)31-27(23)25(30-26)16-15-20-9-3-1-4-10-20/h1-14,19,31H,15-18H2,(H,29,32)
• InChIKey: YFHNHDFNLOPJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262914
• PubChem CID: 5576768

CALCULATED PROPERTIES

• Acid pKa: 12.842359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7567415
• LogD (pH = 7.4): 5.756791
• Log P: 5.756793
• Molar Refractivity: 128.2004 cm^3
• Polarizability: 51.54529 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds