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

• ChemBase ID: 206642
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H23N3O2/c1-2-32-24-15-9-7-13-20(24)25-26-21(19-12-6-8-14-22(19)29-26)16-23(30-25)27(31)28-17-18-10-4-3-5-11-18/h3-16,29H,2,17H2,1H3,(H,28,31)
• InChIKey: JTANUBKKFMGKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262552
• PubChem CID: 5576357

CALCULATED PROPERTIES

• Acid pKa: 12.19599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2900643
• LogD (pH = 7.4): 5.2900596
• Log P: 5.2900653
• Molar Refractivity: 125.507 cm^3
• Polarizability: 51.91254 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds