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

• ChemBase ID: 113761
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: [nH]1c(c(c2c1cccc2)CCNCc1ncccc1)C
• Canonical SMILES: Cc1[nH]c2c(c1CCNCc1ccccn1)cccc2
• InChI: InChI=1S/C17H19N3/c1-13-15(16-7-2-3-8-17(16)20-13)9-11-18-12-14-6-4-5-10-19-14/h2-8,10,18,20H,9,11-12H2,1H3
• InChIKey: PTKBFIOKMJBNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106952
• PubChem CID: 2049802

CALCULATED PROPERTIES

• Acid pKa: 17.283371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.272272
• LogD (pH = 7.4): 1.2755193
• Log P: 2.7068517
• Molar Refractivity: 82.2307 cm^3
• Polarizability: 33.06476 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.916

Product Information

• Purity: 95+%
• Salt Data: 2 HCl