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

• ChemBase ID: 123050
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: N1(c2c(cc(C(=O)CCl)cc2)CC1)C(=O)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C12H12ClNO2/c1-8(15)14-5-4-9-6-10(12(16)7-13)2-3-11(9)14/h2-3,6H,4-5,7H2,1H3
• InChIKey: CBLHPICDDMRZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217403
• PubChem CID: 13621576

CALCULATED PROPERTIES

• Acid pKa: 15.358141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.209902
• LogD (pH = 7.4): 1.209902
• Log P: 1.209902
• Molar Refractivity: 62.5025 cm^3
• Polarizability: 23.742329 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true