N-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)benzamide

• ChemBase ID: 221125
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-19(12-21-20(25)14-6-2-1-3-7-14)23-11-10-18-16(13-23)15-8-4-5-9-17(15)22-18/h1-9,22H,10-13H2,(H,21,25)
• InChIKey: GXCYFVQEKPZLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)benzamide
• IUPAC Traditional name: N-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)benzamide

Database IDs

• PubChem SID: 164277035
• PubChem CID: 42507254

CALCULATED PROPERTIES

• Acid pKa: 14.845092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7203783
• LogD (pH = 7.4): 1.7203783
• Log P: 1.7203783
• Molar Refractivity: 96.7299 cm^3
• Polarizability: 37.646675 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds