1-(5-bromo-1H-indol-7-yl)ethan-1-one

• ChemBase ID: 53103
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(cc(c2c(c1)cc[nH]2)C(=O)C)Br
• Canonical SMILES: Brc1cc2cc[nH]c2c(c1)C(=O)C
• InChI: InChI=1S/C10H8BrNO/c1-6(13)9-5-8(11)4-7-2-3-12-10(7)9/h2-5,12H,1H3
• InChIKey: LPQKQTUKOZNLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1H-indol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-1H-indol-7-yl)ethanone
• Synonyms: 1-(5-Bromo-1H-indol-7-yl)ethanone

Database IDs

• MDL Number: MFCD17011864
• PubChem SID: 162057866
• PubChem CID: 49757992

CALCULATED PROPERTIES

• Acid pKa: 14.774305
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.398408
• LogD (pH = 7.4): 2.398408
• Log P: 2.398408
• Molar Refractivity: 55.1701 cm^3
• Polarizability: 21.974936 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%