7-bromo-1H,2H,3H,4H-cyclopenta[b]indole

• ChemBase ID: 286996
• Molecular Formular: C11H10BrN
• Molecular Mass: 236.1078
• Monoisotopic Mass: 234.99966133
• SMILES: Brc1cc2c([nH]c3c2CCC3)cc1
• Canonical SMILES: Brc1ccc2c(c1)c1CCCc1[nH]2
• InChI: InChI=1S/C11H10BrN/c12-7-4-5-11-9(6-7)8-2-1-3-10(8)13-11/h4-6,13H,1-3H2
• InChIKey: XKDWSCYYHKJAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,4H-cyclopenta[b]indole
• IUPAC Traditional name: 7-bromo-1H,2H,3H,4H-cyclopenta[b]indole
• Synonyms: 7-Bromo-1,2,3,4-tetrahydrocyclopent[b]indole; 7-Bromo-1,2,3,4-tetrahydrocyclopenta[b]indole; 7-溴-1,2,3,4-四氢环戊二烯并[b]吲哚

Database IDs

• CAS Number: 164736-47-4
• MDL Number: MFCD00239009
• PubChem SID: 180672527
• PubChem CID: 700805

CALCULATED PROPERTIES

• Acid pKa: 17.185421
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.6125395
• LogD (pH = 7.4): 3.6125395
• Log P: 3.6125395
• Molar Refractivity: 57.68 cm^3
• Polarizability: 22.834364 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 99%