2-(5-bromo-2-acetamidophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

• ChemBase ID: 217693
• Molecular Formular: C20H18BrN3O3
• Molecular Mass: 428.27922
• Monoisotopic Mass: 427.05315345
• SMILES: c1(C(=O)C(=O)NCCc2c[nH]c3c2cccc3)c(NC(=O)C)ccc(c1)Br
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(=O)C(=O)NCCc1c[nH]c2c1cccc2)Br
• InChI: InChI=1S/C20H18BrN3O3/c1-12(25)24-18-7-6-14(21)10-16(18)19(26)20(27)22-9-8-13-11-23-17-5-3-2-4-15(13)17/h2-7,10-11,23H,8-9H2,1H3,(H,22,27)(H,24,25)
• InChIKey: GAACDMHYFVZQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-acetamidophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
• IUPAC Traditional name: 2-(5-bromo-2-acetamidophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide

Database IDs

• PubChem SID: 164273603
• PubChem CID: 16407690

CALCULATED PROPERTIES

• Acid pKa: 12.183938
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6755803
• LogD (pH = 7.4): 3.6755738
• Log P: 3.6755803
• Molar Refractivity: 107.9145 cm^3
• Polarizability: 41.34629 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds