N-[2-(1H-Indol-3-yl)ethyl]docosanamide (CHEM032301)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:17:38 UTC
Update Date2016-11-09 01:19:26 UTC
Accession NumberCHEM032301
Identification
Common NameN-[2-(1H-Indol-3-yl)ethyl]docosanamide
ClassSmall Molecule
DescriptionN-[2-(1H-Indol-3-yl)ethyl]docosanamide is found in alcoholic beverages. N-[2-(1H-Indol-3-yl)ethyl]docosanamide is an alkaloid from seeds of Annona reticulata (custard apple) and Rollina mucosa (biriba). Also isolated from cocoa butter and shell.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-BehenoyltryptamineChEMBL, HMDB
3-[2-(Docosanoylaminoethyl)]indoleHMDB
Behenic acid tryptamideHMDB
NB-BehenoyltryptamineHMDB
NB-DocosanoyltryptamineHMDB
N-[2-(1H-indol-3-yl)Ethyl]docosanimidateGenerator
Chemical FormulaC32H54N2O
Average Molecular Mass482.784 g/mol
Monoisotopic Mass482.424 g/mol
CAS Registry Number7367-79-5
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]docosanamide
Traditional NameN-[2-(1H-indol-3-yl)ethyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2
InChI IdentifierInChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35)
InChI KeyHAWFHRQOMIMGFR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Fatty amide
  • N-acyl-amine
  • Substituted pyrrole
  • Benzenoid
  • Fatty acyl
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP9.3ALOGPS
logP10.45ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-0.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.89 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity151.86 m³·mol⁻¹ChemAxon
Polarizability65 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0knc-4982000000-cce4fab63b052d5f7898Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-0900300000-6241c15c1e1fd52e117eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-0900000000-3029f69c64d4dbbf6ef2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-0910000000-14e6301673151119c011Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0101900000-0e4d2ce5acafa95af98eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1916700000-e0b59a9c82dde9898ed6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9512000000-400a7046c84d2974466bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0600900000-fab309e1439087ba91e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900100000-dfcd72de5e775f4bc13bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-2a6b61b5bf9e62c01b1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-2f6f9482b7fa6d4c556eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0400900000-19ea976d660afa5d7343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015c-4911200000-4acca507be36a871691bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038961
FooDB IDFDB018446
Phenol Explorer IDNot Available
KNApSAcK IDC00026912
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8486510
ChEBI ID166545
PubChem Compound ID10311044
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.