1-(5-bromo-6-chloro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 286155
• Molecular Formular: C10H9BrClNO
• Molecular Mass: 274.54156
• Monoisotopic Mass: 272.95560359
• SMILES: N1(c2cc(c(cc2CC1)Br)Cl)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1cc(Cl)c(c2)Br
• InChI: InChI=1S/C10H9BrClNO/c1-6(14)13-3-2-7-4-8(11)9(12)5-10(7)13/h4-5H,2-3H2,1H3
• InChIKey: JMKUZPGIAKFYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-6-chloro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-6-chloro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(5-bromo-6-chloro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD21602724
• PubChem SID: 180671686
• PubChem CID: 71695352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.487708
• LogD (pH = 7.4): 2.487708
• Log P: 2.487708
• Molar Refractivity: 59.7741 cm^3
• Polarizability: 22.944252 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Product Information

• Purity: 95%