[2-(2,5-dimethyl-1H-indol-3-yl)ethyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 113765
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: [nH]1c(c(c2c1ccc(c2)C)CCNCc1ccncc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(CCNCc1ccncc1)c([nH]2)C
• InChI: InChI=1S/C18H21N3/c1-13-3-4-18-17(11-13)16(14(2)21-18)7-10-20-12-15-5-8-19-9-6-15/h3-6,8-9,11,20-21H,7,10,12H2,1-2H3
• InChIKey: NQLIWHVTGYMGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,5-dimethyl-1H-indol-3-yl)ethyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [2-(2,5-dimethyl-1H-indol-3-yl)ethyl](pyridin-4-ylmethyl)amine
• Synonyms: [2-(2,5-Dimethyl-1H-indol-3-yl)ethyl](pyridin-4-ylmethyl)amine dihydrochloride

Database IDs

• PubChem SID: 162106955
• PubChem CID: 2049818

CALCULATED PROPERTIES

• Acid pKa: 17.51219
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.06003283
• LogD (pH = 7.4): 0.8714823
• Log P: 3.1388013
• Molar Refractivity: 87.7941 cm^3
• Polarizability: 34.82726 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.29

Product Information

• Purity: 95+%
• Salt Data: 2 HCl