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

• ChemBase ID: 267433
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: C1(=O)C(=C2CCNCC2)c2c(N1)cccc2.Cl
• Canonical SMILES: O=C1Nc2c(C1=C1CCNCC1)cccc2.Cl
• InChI: InChI=1S/C13H14N2O.ClH/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);1H
• InChIKey: JMMFFUSKJCCQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547572
• PubChem SID: 164323343
• PubChem CID: 47003022

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%