2-(5-bromo-1H-indol-3-yl)-N-octadecyl-2-oxoacetamide

• ChemBase ID: 82075
• Molecular Formular: C28H43BrN2O2
• Molecular Mass: 519.55722
• Monoisotopic Mass: 518.25079063
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)NCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C28H43BrN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-28(33)27(32)25-22-31-26-19-18-23(29)21-24(25)26/h18-19,21-22,31H,2-17,20H2,1H3,(H,30,33)
• InChIKey: KIFRZUYOEPSZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)-N-octadecyl-2-oxoacetamide
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)-N-octadecyl-2-oxoacetamide
• Synonyms: N1-octadecyl-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00830665
• PubChem SID: 162069194
• PubChem CID: 2778072

CALCULATED PROPERTIES

• Acid pKa: 12.1310005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.322596
• LogD (pH = 7.4): 9.322588
• Log P: 9.322596
• Molar Refractivity: 141.9715 cm^3
• Polarizability: 56.274376 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false