Showing metabocard for Indole-3-acetamide (BMDB0109655)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:15 UTC
Update Date2020-05-05 18:40:47 UTC
BMDB IDBMDB0109655
Secondary Accession NumbersNone
Metabolite Identification
Common NameIndole-3-acetamide
DescriptionIndole-3-acetamide, also known as auxin amide, 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. Based on a literature review a significant number of articles have been published on Indole-3-acetamide.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1H-Indole-3-acetamideChEBI
3-IndoleacetamideChEBI
IndoleacetamideChEBI
Auxin amideMeSH
(indol-3-yl)AcetamideHMDB
1-Indole-3-acetamideHMDB
2-(1H-Indol-3-yl)acetamideHMDB
2-(3-Indolyl)acetamideHMDB
3-IndolylacetamideHMDB
IAMHMDB
Indole-3-acetamideHMDB, KEGG
Indole-3-acetamide (6ci,8ci)HMDB
Indole-3-acetamide (8ci)HMDB
TSCHMDB
TSRHMDB
Chemical FormulaC10H10N2O
Average Molecular Weight174.1992
Monoisotopic Molecular Weight174.079312952
IUPAC Name2-(1H-indol-3-yl)acetamide
Traditional Nameindole-3-acetamide
CAS Registry NumberNot Available
SMILES
NC(=O)CC1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
InChI KeyZOAMBXDOGPRZLP-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
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.17ALOGPS
logP0.9ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)15.94ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.88 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.27 m³·mol⁻¹ChemAxon
Polarizability18.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0029739
DrugBank IDDB08652
Phenol Explorer Compound IDNot Available
FooDB IDFDB000937
KNApSAcK IDC00000108
Chemspider ID386
KEGG Compound IDC02693
BioCyc IDCPD-237
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound397
PDB IDTSR
ChEBI ID16031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available