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

• ChemBase ID: 275874
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: C1(=O)Nc2c(C31CCCC3)cc(cc2)Br
• Canonical SMILES: O=C1Nc2c(C31CCCC3)cc(cc2)Br
• InChI: InChI=1S/C12H12BrNO/c13-8-3-4-10-9(7-8)12(11(15)14-10)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: DSJAYULUMZHCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13192266
• PubChem SID: 164331784
• PubChem CID: 12044973

CALCULATED PROPERTIES

• Acid pKa: 13.191042
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3652148
• LogD (pH = 7.4): 3.365214
• Log P: 3.3652148
• Molar Refractivity: 63.683 cm^3
• Polarizability: 23.894608 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.26

Product Information

• Purity: 95%