1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2',4-dione

• ChemBase ID: 259809
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: C12(C(=O)Nc3c1cccc3)CCC(=O)CC2
• Canonical SMILES: O=C1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C13H13NO2/c15-9-5-7-13(8-6-9)10-3-1-2-4-11(10)14-12(13)16/h1-4H,5-8H2,(H,14,16)
• InChIKey: GOXZXAUUGKHBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2',4-dione
• IUPAC Traditional name: 1'H-spiro[cyclohexane-1,3'-indole]-2',4-dione
• Synonyms: 1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2',4-dione

Database IDs

• MDL Number: MFCD12197039
• PubChem SID: 164315719
• PubChem CID: 12121661

CALCULATED PROPERTIES

• Acid pKa: 13.239572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8618131
• LogD (pH = 7.4): 1.8618126
• Log P: 1.8618132
• Molar Refractivity: 61.3026 cm^3
• Polarizability: 23.0271 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.209

Product Information

• Purity: 95%