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

• ChemBase ID: 256370
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: N1(c2c(CC1C)cc(C(=O)CCl)cc2)C(=O)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CC(N2C(=O)C)C
• InChI: InChI=1S/C13H14ClNO2/c1-8-5-11-6-10(13(17)7-14)3-4-12(11)15(8)9(2)16/h3-4,6,8H,5,7H2,1-2H3
• InChIKey: LXUXFLFSMLJDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686869
• PubChem SID: 164312280
• PubChem CID: 43810633

CALCULATED PROPERTIES

• Acid pKa: 15.355159
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6264771
• LogD (pH = 7.4): 1.6264771
• Log P: 1.6264771
• Molar Refractivity: 66.9213 cm^3
• Polarizability: 25.575357 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%