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

• ChemBase ID: 11584
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: N1(c2c(CC1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H10ClNO/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12/h1-4H,5-7H2
• InChIKey: ARHQTTKUMFDVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17133-48-1
• MDL Number: MFCD00099469
• PubChem SID: 160974891
• PubChem CID: 176897

CALCULATED PROPERTIES

• Acid pKa: 16.782595
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6522546
• LogD (pH = 7.4): 1.6522546
• Log P: 1.6522546
• Molar Refractivity: 52.0997 cm^3
• Polarizability: 19.988157 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