2-[7-bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 73624
• Molecular Formular: C15H15BrClN3
• Molecular Mass: 352.6567
• Monoisotopic Mass: 351.01378718
• SMILES: [nH]1c(c(c2cccc(c12)Br)CCN)c1ncccc1.Cl
• Canonical SMILES: NCCc1c([nH]c2c1cccc2Br)c1ccccn1.Cl
• InChI: InChI=1S/C15H14BrN3.ClH/c16-12-5-3-4-10-11(7-8-17)15(19-14(10)12)13-6-1-2-9-18-13;/h1-6,9,19H,7-8,17H2;1H
• InChIKey: YZWWVWWFPQMNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[7-bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethanamine hydrochloride
• Synonyms: 2-[7-Bromo-2-(pyridin-2-yl)-1H-indol-3-yl]ethylamine hydrochloride; 3-(2-Aminoethyl)-7-bromo-2-(pyridin-2-yl)-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD06245565
• PubChem SID: 162038543
• PubChem CID: 2771845

CALCULATED PROPERTIES

• Acid pKa: 13.925168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.021686632
• LogD (pH = 7.4): 0.795897
• Log P: 2.9905944
• Molar Refractivity: 80.4805 cm^3
• Polarizability: 33.35629 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive