1-(5-bromo-3-hydroxy-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 89077
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: n1(c2c(cc(cc2)Br)c(c1)O)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)c(O)cn2C(=O)C
• InChI: InChI=1S/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-5,14H,1H3
• InChIKey: WOLVOYIZHIXSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-3-hydroxy-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-3-hydroxyindol-1-yl)ethanone
• Synonyms: 1-Acetyl-5-bromo-1H-indol-3-ol; 1-(5-Bromo-3-hydroxy-1H-inol-1-yl)ethan-1-one; 1-Acetyl-5-bromo-3-hydroxy-1H-indole

Database IDs

• CAS Number: 114165-30-9
• MDL Number: MFCD00152012
• PubChem SID: 162075963
• PubChem CID: 2735235

CALCULATED PROPERTIES

• Acid pKa: 8.028537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8557448
• LogD (pH = 7.4): 1.7672182
• Log P: 1.8570042
• Molar Refractivity: 56.0185 cm^3
• Polarizability: 22.637926 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant