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

• ChemBase ID: 113764
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: [nH]1c(c(c2c1cccc2)CCNCc1ccncc1)C
• Canonical SMILES: Cc1[nH]c2c(c1CCNCc1ccncc1)cccc2
• InChI: InChI=1S/C17H19N3/c1-13-15(16-4-2-3-5-17(16)20-13)8-11-19-12-14-6-9-18-10-7-14/h2-7,9-10,19-20H,8,11-12H2,1H3
• InChIKey: ZVLMZODFDLCLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106943
• PubChem CID: 2049810

CALCULATED PROPERTIES

• Acid pKa: 17.283382
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5721399
• LogD (pH = 7.4): 0.3700515
• Log P: 2.6253798
• Molar Refractivity: 82.7529 cm^3
• Polarizability: 33.063602 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.955

Product Information

• Purity: 95+%
• Salt Data: 2 HCl