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

• ChemBase ID: 84727
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1(c2c(cccc2)CC1)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C11H12ClNO/c12-7-5-11(14)13-8-6-9-3-1-2-4-10(9)13/h1-4H,5-8H2
• InChIKey: LKCAABJNTGSTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64140-62-1
• MDL Number: MFCD00463562
• PubChem SID: 162071843
• PubChem CID: 2794881

CALCULATED PROPERTIES

• Acid pKa: 19.003983
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8892673
• LogD (pH = 7.4): 1.8892673
• Log P: 1.8892673
• Molar Refractivity: 56.7991 cm^3
• Polarizability: 21.822077 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%