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

• ChemBase ID: 267931
• Molecular Formular: C13H14Cl2N2O
• Molecular Mass: 285.16906
• Monoisotopic Mass: 284.04831844
• SMILES: C1(=O)C(=C2CCNCC2)c2c(N1)cc(cc2)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)NC(=O)C2=C1CCNCC1.Cl
• InChI: InChI=1S/C13H13ClN2O.ClH/c14-9-1-2-10-11(7-9)16-13(17)12(10)8-3-5-15-6-4-8;/h1-2,7,15H,3-6H2,(H,16,17);1H
• InChIKey: KXJAPYBPDRBULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(piperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 6-chloro-3-(piperidin-4-ylidene)-1H-indol-2-one hydrochloride
• Synonyms: 6-chloro-3-(piperidin-4-ylidene)-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD16547679
• PubChem SID: 164323841
• PubChem CID: 47003163

CALCULATED PROPERTIES

• Acid pKa: 11.132718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4046249
• LogD (pH = 7.4): -0.25080535
• Log P: 1.6232702
• Molar Refractivity: 69.9533 cm^3
• Polarizability: 26.17597 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%