2-bromo-5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole

• ChemBase ID: 245898
• Molecular Formular: C14H16BrN
• Molecular Mass: 278.18754
• Monoisotopic Mass: 277.04661152
• SMILES: [nH]1c2c(c3c1ccc(c3)Br)CCCCCC2
• Canonical SMILES: Brc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C14H16BrN/c15-10-7-8-14-12(9-10)11-5-3-1-2-4-6-13(11)16-14/h7-9,16H,1-6H2
• InChIKey: RUKJUCNUNAMZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole
• IUPAC Traditional name: 2-bromo-5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole
• Synonyms: 2-bromo-5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole

Database IDs

• MDL Number: MFCD16992569
• PubChem SID: 164301808
• PubChem CID: 65335240

CALCULATED PROPERTIES

• Acid pKa: 17.192167
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.9462457
• LogD (pH = 7.4): 4.9462457
• Log P: 4.9462457
• Molar Refractivity: 71.483 cm^3
• Polarizability: 28.342636 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.853

Product Information

• Purity: 95%