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

• ChemBase ID: 275879
• Molecular Formular: C12H14BrN
• Molecular Mass: 252.15026
• Monoisotopic Mass: 251.03096145
• SMILES: c12C3(CNc1ccc(c2)Br)CCCC3
• Canonical SMILES: Brc1ccc2c(c1)C1(CCCC1)CN2
• InChI: InChI=1S/C12H14BrN/c13-9-3-4-11-10(7-9)12(8-14-11)5-1-2-6-12/h3-4,7,14H,1-2,5-6,8H2
• InChIKey: XAIVBUKCMJRNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198648
• PubChem SID: 164331789
• PubChem CID: 54593900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3958724
• LogD (pH = 7.4): 3.422697
• Log P: 3.4230502
• Molar Refractivity: 63.4537 cm^3
• Polarizability: 23.698448 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.373

Product Information

• Purity: 95%