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

• ChemBase ID: 289017
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: NC1Cc2c(C1)c1c([nH]2)ccc(c1)Br
• Canonical SMILES: NC1Cc2c(C1)[nH]c1c2cc(Br)cc1
• InChI: InChI=1S/C11H11BrN2/c12-6-1-2-10-8(3-6)9-4-7(13)5-11(9)14-10/h1-3,7,14H,4-5,13H2
• InChIKey: SVCGBQRFXMHIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,4H-cyclopenta[b]indol-2-amine
• IUPAC Traditional name: 7-bromo-1H,2H,3H,4H-cyclopenta[b]indol-2-amine
• Synonyms: 7-Bromo-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine

Database IDs

• CAS Number: 1196037-58-7
• MDL Number: MFCD12924854
• PubChem SID: 180674548
• PubChem CID: 46835538

CALCULATED PROPERTIES

• Acid pKa: 16.856676
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9730523
• LogD (pH = 7.4): -0.432965
• Log P: 2.0461452
• Molar Refractivity: 60.9634 cm^3
• Polarizability: 24.362747 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%