2-[5-bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 73476
• Molecular Formular: C15H15BrClN3
• Molecular Mass: 352.6567
• Monoisotopic Mass: 351.01378718
• SMILES: [nH]1c(c(c2cc(ccc12)Br)CCN)c1ncccc1.Cl
• Canonical SMILES: NCCc1c([nH]c2c1cc(Br)cc2)c1ccccn1.Cl
• InChI: InChI=1S/C15H14BrN3.ClH/c16-10-4-5-13-12(9-10)11(6-7-17)15(19-13)14-3-1-2-8-18-14;/h1-5,8-9,19H,6-7,17H2;1H
• InChIKey: AOFGRMBBESYSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethanamine hydrochloride
• Synonyms: 2-(5-Bromo-2-pyridin-2-yl-1H-indol-3-yl)ethylamine hydrochloride; 3-(2-Aminoethyl)-5-bromo-2-pyridin-2-yl-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD06245394
• PubChem SID: 162038395
• PubChem CID: 2771701

CALCULATED PROPERTIES

• Acid pKa: 14.739809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.021812037
• LogD (pH = 7.4): 0.7955302
• Log P: 2.9905944
• Molar Refractivity: 80.4805 cm^3
• Polarizability: 33.347935 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive