5-(2-chloroacetyl)-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 250205
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: N1(C(=O)Cc2c1ccc(c2)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CC(=O)N2C
• InChI: InChI=1S/C11H10ClNO2/c1-13-9-3-2-7(10(14)6-12)4-8(9)5-11(13)15/h2-4H,5-6H2,1H3
• InChIKey: RRFQHTVONYSCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-1-methyl-3H-indol-2-one
• Synonyms: 5-(chloroacetyl)-1-methyl-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD07366366
• PubChem SID: 164306115
• PubChem CID: 7130799

CALCULATED PROPERTIES

• Acid pKa: 12.965148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0311075
• LogD (pH = 7.4): 1.0311064
• Log P: 1.0311075
• Molar Refractivity: 57.8568 cm^3
• Polarizability: 21.91015 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%