1-[5-(2-chloroacetyl)-2,3-dihydro-1H-indol-1-yl]propan-1-one

• ChemBase ID: 259852
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: N1(c2c(cc(C(=O)CCl)cc2)CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)C(=O)CCl
• InChI: InChI=1S/C13H14ClNO2/c1-2-13(17)15-6-5-9-7-10(12(16)8-14)3-4-11(9)15/h3-4,7H,2,5-6,8H2,1H3
• InChIKey: XJSSSDVMPXBKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10034334
• PubChem SID: 164315762
• PubChem CID: 28803842

CALCULATED PROPERTIES

• Acid pKa: 15.357482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.910438
• LogD (pH = 7.4): 1.910438
• Log P: 1.910438
• Molar Refractivity: 67.1294 cm^3
• Polarizability: 25.5755 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%