5-bromo-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole

• ChemBase ID: 66997
• Molecular Formular: C14H17BrN2
• Molecular Mass: 293.20218
• Monoisotopic Mass: 292.05751055
• SMILES: [nH]1cc(c2cc(ccc12)Br)CCN1CCCC1
• Canonical SMILES: Brc1ccc2c(c1)c(CCN1CCCC1)c[nH]2
• InChI: InChI=1S/C14H17BrN2/c15-12-3-4-14-13(9-12)11(10-16-14)5-8-17-6-1-2-7-17/h3-4,9-10,16H,1-2,5-8H2
• InChIKey: OTKDIZOYQXFTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole
• IUPAC Traditional name: 5-bromo-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole
• Synonyms: 5-Bromo-3-[2-(1-pyrrolidinyl)ethyl]-1H-indole

Database IDs

• CAS Number: 17274-68-9
• MDL Number: MFCD09999159
• PubChem SID: 162032733
• PubChem CID: 15838485

CALCULATED PROPERTIES

• Acid pKa: 17.077797
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.05551352
• LogD (pH = 7.4): 1.206943
• Log P: 3.476616
• Molar Refractivity: 75.606 cm^3
• Polarizability: 29.949652 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%