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

• ChemBase ID: 249834
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: C1(=O)Nc2c(C1C)cc(C(=O)CCl)cc2
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)C(C)C(=O)N2
• InChI: InChI=1S/C11H10ClNO2/c1-6-8-4-7(10(14)5-12)2-3-9(8)13-11(6)15/h2-4,6H,5H2,1H3,(H,13,15)
• InChIKey: SAYAASKDUFAACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323324
• PubChem SID: 164305744
• PubChem CID: 4962724

CALCULATED PROPERTIES

• Acid pKa: 12.780505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7100278
• LogD (pH = 7.4): 1.710026
• Log P: 1.7100278
• Molar Refractivity: 59.3154 cm^3
• Polarizability: 21.91041 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 203°C
• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%