1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-chloropropan-1-one

• ChemBase ID: 250866
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: N1(c2c(cc(C(=O)C(Cl)C)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCN2C(=O)C)C(Cl)C
• InChI: InChI=1S/C13H14ClNO2/c1-8(14)13(17)11-3-4-12-10(7-11)5-6-15(12)9(2)16/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: JSMBGMRSUWECSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-chloropropan-1-one
• Synonyms: 1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-chloropropan-1-one

Database IDs

• MDL Number: MFCD07690525
• PubChem SID: 164306776
• PubChem CID: 16226819

CALCULATED PROPERTIES

• Acid pKa: 15.7358265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7786664
• LogD (pH = 7.4): 1.7786664
• Log P: 1.7786664
• Molar Refractivity: 66.9964 cm^3
• Polarizability: 25.576294 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%