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

• ChemBase ID: 35705
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(C(=O)C(Br)C)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)C(Br)C
• InChI: InChI=1S/C11H12BrNO/c1-8(12)11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3
• InChIKey: UOOPTJBTNXNTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydroindol-1-yl)propan-1-one
• Synonyms: 1-(2-Bromopropanoyl)indoline

Database IDs

• MDL Number: MFCD11855355
• PubChem SID: 160999012
• PubChem CID: 25219765

CALCULATED PROPERTIES

• Acid pKa: 19.605656
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4065142
• LogD (pH = 7.4): 2.4065142
• Log P: 2.4065142
• Molar Refractivity: 59.5771 cm^3
• Polarizability: 22.693806 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false