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

• ChemBase ID: 73410
• Molecular Formular: C15H16ClN3
• Molecular Mass: 273.76064
• Monoisotopic Mass: 273.10327521
• SMILES: [nH]1c(c(c2ccccc12)CCN)c1ccncc1.Cl
• Canonical SMILES: NCCc1c([nH]c2c1cccc2)c1ccncc1.Cl
• InChI: InChI=1S/C15H15N3.ClH/c16-8-5-13-12-3-1-2-4-14(12)18-15(13)11-6-9-17-10-7-11;/h1-4,6-7,9-10,18H,5,8,16H2;1H
• InChIKey: DJWRMMDPJLNZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-4-yl)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(pyridin-4-yl)-1H-indol-3-yl]ethanamine hydrochloride
• Synonyms: 2-(2-Pyridin-4-yl-1H-indol-3-yl)ethylamine hydrochloride

Database IDs

• CAS Number: 374064-06-9
• MDL Number: MFCD06245345
• PubChem SID: 162038330
• PubChem CID: 2771637

CALCULATED PROPERTIES

• Acid pKa: 15.759062
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3392575
• LogD (pH = 7.4): -0.38858882
• Log P: 1.8359915
• Molar Refractivity: 73.2297 cm^3
• Polarizability: 30.901152 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive