2-chloro-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 58644
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c1cccc2c1N(C(C2)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C11H12ClNO/c1-8-6-9-4-2-3-5-10(9)13(8)11(14)7-12/h2-5,8H,6-7H2,1H3
• InChIKey: FVXKYKPCJPPTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(Chloroacetyl)-2-methylindoline

Database IDs

• CAS Number: 1013-18-9
• MDL Number: MFCD03147354
• PubChem SID: 162063407
• PubChem CID: 5151801

CALCULATED PROPERTIES

• Acid pKa: 16.760996
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0688295
• LogD (pH = 7.4): 2.0688295
• Log P: 2.0688295
• Molar Refractivity: 56.5185 cm^3
• Polarizability: 21.82441 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