2-[5-fluoro-2-(pyridin-4-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 100317
• Molecular Formular: C15H15ClFN3
• Molecular Mass: 291.7511032
• Monoisotopic Mass: 291.0938534
• SMILES: [nH]1c(c(c2cc(ccc12)F)CCN)c1ccncc1.Cl
• Canonical SMILES: NCCc1c([nH]c2c1cc(F)cc2)c1ccncc1.Cl
• InChI: InChI=1S/C15H14FN3.ClH/c16-11-1-2-14-13(9-11)12(3-6-17)15(19-14)10-4-7-18-8-5-10;/h1-2,4-5,7-9,19H,3,6,17H2;1H
• InChIKey: RYBMJZSNAGFAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-fluoro-2-(pyridin-4-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-fluoro-2-(pyridin-4-yl)-1H-indol-3-yl]ethanamine hydrochloride
• Synonyms: 2-(5-Fluoro-2-pyridin-4-yl-1H-indol-3-yl)ethylamine hydrochloride; 3-(Aminoethyl)-5-fluoro-2-pyridin-4-yl-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD06245400
• PubChem SID: 162087795
• PubChem CID: 2771711

CALCULATED PROPERTIES

• Acid pKa: 15.802022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1978825
• LogD (pH = 7.4): -0.25437745
• Log P: 1.9786935
• Molar Refractivity: 73.4461 cm^3
• Polarizability: 30.40705 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