1,2-dihydrospiro[indole-3,4'-piperidine]-2-one hydrochloride

• ChemBase ID: 287924
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: O=C1Nc2c(cccc2)C21CCNCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNCC3)cccc2.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c15-11-12(5-7-13-8-6-12)9-3-1-2-4-10(9)14-11;/h1-4,13H,5-8H2,(H,14,15);1H
• InChIKey: MYFMLWOZVQXZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydrospiro[indole-3,4'-piperidine]-2-one hydrochloride
• IUPAC Traditional name: 1H-spiro[indole-3,4'-piperidine]-2-one hydrochloride
• Synonyms: Spiro[indoline-3,4'-piperidin]-2-one hydrochloride

Database IDs

• CAS Number: 356072-46-3
• MDL Number: MFCD15071694
• PubChem SID: 180673455
• PubChem CID: 22380589

CALCULATED PROPERTIES

• Acid pKa: 13.236546
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1743844
• LogD (pH = 7.4): -1.3109217
• Log P: 1.0311065
• Molar Refractivity: 59.8906 cm^3
• Polarizability: 22.637674 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%