[2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride

• ChemBase ID: 24150
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: c12c([nH]cc1CCNCc1cccnc1)cccc2.Cl
• Canonical SMILES: c1ccc(cn1)CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C16H17N3.ClH/c1-2-6-16-15(5-1)14(12-19-16)7-9-18-11-13-4-3-8-17-10-13;/h1-6,8,10,12,18-19H,7,9,11H2;1H
• InChIKey: OORJVRMPFGGALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-pyridin-3-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD07110854
• PubChem SID: 160987457
• PubChem CID: 16192947

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7609998
• LogD (pH = 7.4): 0.26494655
• Log P: 2.4258184
• Molar Refractivity: 77.6032 cm^3
• Polarizability: 31.301443 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false