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

• ChemBase ID: 68350
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1C(=O)C2(c3ccccc13)CCNCC2
• Canonical SMILES: O=C1Nc2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C12H14N2O/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)
• InChIKey: SXOVJOBXZPCKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 252882-61-4
• MDL Number: MFCD12198581
• PubChem SID: 162034081
• PubChem CID: 18435788

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%