N-(2-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)benzamide

• ChemBase ID: 223142
• Molecular Formular: C20H18BrN3O2
• Molecular Mass: 412.27982
• Monoisotopic Mass: 411.05823883
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)CNC(=O)c1ccccc1
• InChI: InChI=1S/C20H18BrN3O2/c21-16-8-4-7-14-15-12-24(10-9-17(15)23-19(14)16)18(25)11-22-20(26)13-5-2-1-3-6-13/h1-8,23H,9-12H2,(H,22,26)
• InChIKey: JIRKJJYJRRJBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)benzamide
• IUPAC Traditional name: N-(2-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)benzamide

Database IDs

• PubChem SID: 164279052
• PubChem CID: 45490725

CALCULATED PROPERTIES

• Acid pKa: 14.441163
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.489131
• LogD (pH = 7.4): 2.489131
• Log P: 2.489131
• Molar Refractivity: 104.3527 cm^3
• Polarizability: 40.346 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