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

• ChemBase ID: 50699
• Molecular Formular: C13H14BrNO
• Molecular Mass: 280.16036
• Monoisotopic Mass: 279.02587607
• SMILES: C1(=O)Nc2c(C31CCCCC3)cc(cc2)Br
• Canonical SMILES: O=C1Nc2c(C31CCCCC3)cc(cc2)Br
• InChI: InChI=1S/C13H14BrNO/c14-9-4-5-11-10(8-9)13(12(16)15-11)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: MOCOBMQLHAVEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one
• IUPAC Traditional name: 5'-bromo-1'H-spiro[cyclohexane-1,3'-indole]-2'-one
• Synonyms: 5'-Bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one

Database IDs

• CAS Number: 304468-42-6
• MDL Number: MFCD12964079
• PubChem SID: 162055462
• PubChem CID: 11471496

CALCULATED PROPERTIES

• Acid pKa: 13.191042
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8097835
• LogD (pH = 7.4): 3.8097827
• Log P: 3.8097835
• Molar Refractivity: 68.284 cm^3
• Polarizability: 25.716057 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 198 °C
• Hydrophobicity(logP): 3.819

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%