BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-[(4-methylpiperidin-1-yl)methyl]-1H-indole

NMR Quality Control Of Fragment Libraries For Screening synonyms

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Molecular Formula: C15H20N2

Natural Isotopic Abundance Mass: 228.33269999999976

Mono-Isotopic Molecular Masses:

  • C12N14: 228.16264865
  • C13N14: 243.21297122000007
  • C12N15: 230.156718436
  • C13N15: 245.20704100600008

InChI string: InChI=1S/C15H20N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-5,10,12,16H,6-9,11H2,1H3

IUPAC: 3-[(4-methylpiperidin-1-yl)methyl]-1H-indole

wwPDB CCD: LDV

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)