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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:32:32 UTC
Update Date2021-09-26 23:02:00 UTC
HMDB IDHMDB0250512
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-
Description1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-, also known as 5-chloro-N-[1-(dimethylcarbamoyl)-1-hydroxy-3-phenylpropan-2-yl]-1H-indole-2-carboximidate, belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Based on a literature review very few articles have been published on 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-indole-2-carboxamide, 5-chloro-n-((1s,2r)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
5-Chloro-N-[1-(dimethylcarbamoyl)-1-hydroxy-3-phenylpropan-2-yl]-1H-indole-2-carboximidateHMDB
5-Chloro-N-(3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-1H-indole-2-carboxamideHMDB
Chemical FormulaC21H22ClN3O3
Average Molecular Weight399.88
Monoisotopic Molecular Weight399.1349693
IUPAC Name3-[(5-chloro-1H-indol-2-yl)formamido]-2-hydroxy-N,N-dimethyl-4-phenylbutanamide
Traditional Name3-[(5-chloro-1H-indol-2-yl)formamido]-2-hydroxy-N,N-dimethyl-4-phenylbutanamide
CAS Registry NumberNot Available
SMILES
CN(C)C(=O)C(O)C(CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2
InChI Identifier
InChI=1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)
InChI KeyHINJNZFCMLSBCI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxamides and derivatives
Alternative Parents
Substituents
  • Indolecarboxamide derivative
  • Beta amino acid or derivatives
  • Amphetamine or derivatives
  • Indole
  • 2-heteroaryl carboxamide
  • Pyrrole-2-carboxamide
  • Pyrrole-2-carboxylic acid or derivatives
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Benzenoid
  • Monosaccharide
  • Substituted pyrrole
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30922974
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69621061
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]