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

• ChemBase ID: 73472
• Molecular Formular: C15H15Cl2N3
• Molecular Mass: 308.2057
• Monoisotopic Mass: 307.06430286
• SMILES: [nH]1c(c(c2cc(ccc12)Cl)CCN)c1ncccc1.Cl
• Canonical SMILES: NCCc1c([nH]c2c1cc(Cl)cc2)c1ccccn1.Cl
• InChI: InChI=1S/C15H14ClN3.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: GPUCTLRRCHXKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06245392
• PubChem SID: 162038391
• PubChem CID: 2771697

CALCULATED PROPERTIES

• Acid pKa: 14.712033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18644296
• LogD (pH = 7.4): 0.63189375
• Log P: 2.8258865
• Molar Refractivity: 77.6625 cm^3
• Polarizability: 32.653187 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