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

• ChemBase ID: 211403
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccncc1.Cl
• Canonical SMILES: n1ccc(cc1)CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C16H17N3.ClH/c1-2-4-16-15(3-1)14(12-19-16)7-10-18-11-13-5-8-17-9-6-13;/h1-6,8-9,12,18-19H,7,10-11H2;1H
• InChIKey: VMASMXLMZKYETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride

Database IDs

• PubChem SID: 164267313
• PubChem CID: 17294510

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7714726
• LogD (pH = 7.4): 0.17254706
• Log P: 2.4258184
• Molar Refractivity: 77.6032 cm^3
• Polarizability: 31.301174 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds