[(3,7-dimethyl-1H-indol-2-yl)methyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 834622
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: c1([nH]c2c(c1C)cccc2C)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2C)Cc1ccccn1
• InChI: InChI=1S/C18H21N3/c1-13-7-6-9-16-14(2)17(20-18(13)16)12-21(3)11-15-8-4-5-10-19-15/h4-10,20H,11-12H2,1-3H3
• InChIKey: FKLZKPZYJGPKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,7-dimethyl-1H-indol-2-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(3,7-dimethyl-1H-indol-2-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-(3,7-dimethyl-1H-indol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.09192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8867139
• LogD (pH = 7.4): 3.3515096
• Log P: 3.548521
• Molar Refractivity: 87.5806 cm^3
• Polarizability: 34.912212 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -1.66
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4