2-bromo-1-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 31370
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: c1(c[nH]c2c1cccc2)C(=O)C(Br)C
• Canonical SMILES: CC(C(=O)c1c[nH]c2c1cccc2)Br
• InChI: InChI=1S/C11H10BrNO/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3
• InChIKey: NKDRSWRYWHAWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(1H-indol-3-yl)propan-1-one
• Synonyms: 2-bromo-1-(1H-indol-3-yl)propan-1-one; 2-Bromo-1-(1H-indol-3-yl)-propan-1-one

Database IDs

• MDL Number: MFCD03848186
• PubChem SID: 160994677
• PubChem CID: 2771955

CALCULATED PROPERTIES

• Acid pKa: 13.200299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9212587
• LogD (pH = 7.4): 2.921258
• Log P: 2.9212587
• Molar Refractivity: 59.7779 cm^3
• Polarizability: 23.716091 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false