2-(2,3-dihydro-1H-indol-1-yl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 265095
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1(CC(=O)N2CCNCC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCNCC1)CN1CCc2c1cccc2
• InChI: InChI=1S/C14H19N3O/c18-14(16-9-6-15-7-10-16)11-17-8-5-12-3-1-2-4-13(12)17/h1-4,15H,5-11H2
• InChIKey: FVFMOYHPBBAMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09927860
• PubChem SID: 164321005
• PubChem CID: 24689739

CALCULATED PROPERTIES

• Acid pKa: 18.553974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5711914
• LogD (pH = 7.4): 0.14285098
• Log P: 0.70364267
• Molar Refractivity: 72.2518 cm^3
• Polarizability: 27.397804 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%