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

• ChemBase ID: 80277
• Molecular Formular: C21H20BrN3O4
• Molecular Mass: 458.3052
• Monoisotopic Mass: 457.06371814
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)NCCCOc1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OCCCNC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C21H20BrN3O4/c1-13(26)25-15-4-6-16(7-5-15)29-10-2-9-23-21(28)20(27)18-12-24-19-8-3-14(22)11-17(18)19/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,28)(H,25,26)
• InChIKey: YQWDHHYGBXOLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)-N-[3-(4-acetamidophenoxy)propyl]-2-oxoacetamide
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)-N-[3-(4-acetamidophenoxy)propyl]-2-oxoacetamide
• Synonyms: N1-{3-[4-(acetylamino)phenoxy]propyl}-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00829507
• PubChem SID: 162067397
• PubChem CID: 2775971

CALCULATED PROPERTIES

• Acid pKa: 11.9862585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7164552
• LogD (pH = 7.4): 2.7164447
• Log P: 2.7164552
• Molar Refractivity: 113.9645 cm^3
• Polarizability: 43.9053 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true