1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one

• ChemBase ID: 275872
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: C1(=O)Nc2c(C31CCCCC3)cccc2
• Canonical SMILES: O=C1Nc2c(C31CCCCC3)cccc2
• InChI: InChI=1S/C13H15NO/c15-12-13(8-4-1-5-9-13)10-6-2-3-7-11(10)14-12/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
• InChIKey: LLHRWZOIAVWPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11935809
• PubChem SID: 164331782
• PubChem CID: 12888301

CALCULATED PROPERTIES

• Acid pKa: 13.240786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.041031
• LogD (pH = 7.4): 3.0410302
• Log P: 3.041031
• Molar Refractivity: 60.6612 cm^3
• Polarizability: 22.955614 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%