3-(piperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 272325
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: C1(=O)C(=C2CCNCC2)c2c(N1)cccc2
• Canonical SMILES: O=C1Nc2c(C1=C1CCNCC1)cccc2
• InChI: InChI=1S/C13H14N2O/c16-13-12(9-5-7-14-8-6-9)10-3-1-2-4-11(10)15-13/h1-4,14H,5-8H2,(H,15,16)
• InChIKey: ISWSPFWHRHMWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(piperidin-4-ylidene)-1H-indol-2-one
• Synonyms: 3-(piperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD18838667
• PubChem SID: 164328235
• PubChem CID: 13173009

CALCULATED PROPERTIES

• Acid pKa: 11.339855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0086904
• LogD (pH = 7.4): -0.85493547
• Log P: 1.0303488
• Molar Refractivity: 65.1485 cm^3
• Polarizability: 24.31233 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%