1'-benzyl-5-fluoro-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 63981
• Molecular Formular: C19H19FN2O
• Molecular Mass: 310.3653632
• Monoisotopic Mass: 310.14814146
• SMILES: C12(C(=O)Nc3c1cc(cc3)F)CCN(Cc1ccccc1)CC2
• Canonical SMILES: Fc1ccc2c(c1)C1(CCN(CC1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C19H19FN2O/c20-15-6-7-17-16(12-15)19(18(23)21-17)8-10-22(11-9-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,23)
• InChIKey: UWBXLXWTUPFQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-5-fluoro-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-benzyl-5-fluoro-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-Benzyl-5-fluoro-spiro[indoline-3,4'-piperidine]-2-one

Database IDs

• CAS Number: 1258638-31-1
• MDL Number: MFCD18433704
• PubChem SID: 162029720
• PubChem CID: 66521694

CALCULATED PROPERTIES

• Acid pKa: 13.438285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17549981
• LogD (pH = 7.4): 1.8401784
• Log P: 3.2813296
• Molar Refractivity: 90.0143 cm^3
• Polarizability: 33.71993 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%