1-(1-acetyl-6-chloro-2,3-dihydro-1H-indol-5-yl)-2-chloroethan-1-one

• ChemBase ID: 286163
• Molecular Formular: C12H11Cl2NO2
• Molecular Mass: 272.12724
• Monoisotopic Mass: 271.01668396
• SMILES: N1(c2cc(c(cc2CC1)C(=O)CCl)Cl)C(=O)C
• Canonical SMILES: ClCC(=O)c1cc2CCN(c2cc1Cl)C(=O)C
• InChI: InChI=1S/C12H11Cl2NO2/c1-7(16)15-3-2-8-4-9(12(17)6-13)10(14)5-11(8)15/h4-5H,2-3,6H2,1H3
• InChIKey: XSAIZJDLBHCZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-acetyl-6-chloro-2,3-dihydro-1H-indol-5-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(1-acetyl-6-chloro-2,3-dihydroindol-5-yl)-2-chloroethanone
• Synonyms: 1-(1-acetyl-6-chloro-2,3-dihydro-1H-indol-5-yl)-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD21602732
• PubChem SID: 180671694
• PubChem CID: 73994822

CALCULATED PROPERTIES

• Acid pKa: 14.868627
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8139467
• LogD (pH = 7.4): 1.8139467
• Log P: 1.8139467
• Molar Refractivity: 67.3073 cm^3
• Polarizability: 25.684301 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%