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

• ChemBase ID: 275880
• Molecular Formular: C13H16BrN
• Molecular Mass: 266.17684
• Monoisotopic Mass: 265.04661152
• SMILES: c12C3(CNc1ccc(c2)Br)CCCCC3
• Canonical SMILES: Brc1ccc2c(c1)C1(CCCCC1)CN2
• InChI: InChI=1S/C13H16BrN/c14-10-4-5-12-11(8-10)13(9-15-12)6-2-1-3-7-13/h4-5,8,15H,1-3,6-7,9H2
• InChIKey: IZEPVDFSBBDDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198650
• PubChem SID: 164331790
• PubChem CID: 54593901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.840001
• LogD (pH = 7.4): 3.86726
• Log P: 3.8676188
• Molar Refractivity: 68.0547 cm^3
• Polarizability: 25.526505 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.932

Product Information

• Purity: 95%