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Indole
SpectraBase Compound ID BGv5NPMT2gH
InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N
Mol Weight 117.15 g/mol
Molecular Formula C8H7N
Exact Mass 117.057849 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID WEc8boZoHt
Name Indole
Acquisition Mode SIMULTANEOUS
CAS Registry Number 120-72-9
ChEBI ID 16881
Comments 100 mM Indole - vendor: Sigma i3408; Solvent: D-chloroform; Temperature=298 K; NMR Reference: 0.03 %V TMS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C8H7N
IUPAC Name 1H-indole
InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N
KEGG Compound ID C00463
KEGG Pathways PATH: map00380 Tryptophan metabolism PATH: map00400 Phenylalanine, tyrosine and tryptophan biosynthesis PATH: map00402 Benzoxazinone biosynthesis
PubChem Compound ID 798
SMILES C1=CC=C2C(=C1)C=CN2
Source File Reference bmse000097