2-(5-bromo-1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxoacetamide

• ChemBase ID: 80276
• Molecular Formular: C19H17BrN2O3
• Molecular Mass: 401.25388
• Monoisotopic Mass: 400.04225441
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C19H17BrN2O3/c1-25-14-5-2-12(3-6-14)8-9-21-19(24)18(23)16-11-22-17-7-4-13(20)10-15(16)17/h2-7,10-11,22H,8-9H2,1H3,(H,21,24)
• InChIKey: HYLGBUMAKNXFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxoacetamide
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxoacetamide
• Synonyms: N1-(4-Methoxyphenethyl)-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00829502
• PubChem SID: 162067396
• PubChem CID: 2775970

CALCULATED PROPERTIES

• Acid pKa: 11.989865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6301985
• LogD (pH = 7.4): 3.6301882
• Log P: 3.6301987
• Molar Refractivity: 99.5147 cm^3
• Polarizability: 38.978996 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful