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

• ChemBase ID: 50784
• Molecular Formular: C13H14BrNO
• Molecular Mass: 280.16036
• Monoisotopic Mass: 279.02587607
• SMILES: C1(=O)Nc2c(C31CCCCC3)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)NC(=O)C12CCCCC1
• InChI: InChI=1S/C13H14BrNO/c14-9-4-5-10-11(8-9)15-12(16)13(10)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: PSTLTQRIXYVFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one
• IUPAC Traditional name: 6'-bromo-1'H-spiro[cyclohexane-1,3'-indole]-2'-one
• Synonyms: 6'-Bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one

Database IDs

• MDL Number: MFCD14581665
• PubChem SID: 162055547
• PubChem CID: 50853295

CALCULATED PROPERTIES

• Acid pKa: 13.04169
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8097835
• LogD (pH = 7.4): 3.8097825
• Log P: 3.8097835
• Molar Refractivity: 68.284 cm^3
• Polarizability: 25.716272 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%