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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:32:54 UTC
Update Date2021-09-26 23:18:26 UTC
HMDB IDHMDB0260357
Secondary Accession NumbersNone
Metabolite Identification
Common NameChembl4513510
Description1-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpropan-2-ol 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 1-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpropan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chembl4513510 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chembl4513510 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
1-(1-((5-Methoxy-1H-indol-2-yl)carbonyl)piperidin-4-yl)-2-methylpropan-2-olMeSH
Chemical FormulaC19H26N2O3
Average Molecular Weight330.428
Monoisotopic Molecular Weight330.194342705
IUPAC Name1-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpropan-2-ol
Traditional Name1-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpropan-2-ol
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(NC(=C2)C(=O)N2CCC(CC(C)(C)O)CC2)C=C1
InChI Identifier
InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3
InChI KeyOXSCPDKUZWPWFR-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
  • Indole
  • N-acyl-piperidine
  • Anisole
  • 2-heteroaryl carboxamide
  • Phenol ether
  • Pyrrole-2-carboxamide
  • Pyrrole-2-carboxylic acid or derivatives
  • Alkyl aryl ether
  • Substituted pyrrole
  • Piperidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Tertiary alcohol
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not 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
PropertyValueSource
logP3.39ALOGPS
logP1.97ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.51ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.56 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity94.63 m³·mol⁻¹ChemAxon
Polarizability37.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+180.81732859911
AllCCS[M+H-H2O]+177.88532859911
AllCCS[M+Na]+184.30632859911
AllCCS[M+NH4]+183.52832859911
AllCCS[M-H]-183.32132859911
AllCCS[M+Na-2H]-183.66932859911
AllCCS[M+HCOO]-184.18832859911
DeepCCS[M+H]+186.23630932474
DeepCCS[M-H]-183.84330932474
DeepCCS[M-2H]-218.17130932474
DeepCCS[M+Na]+193.39730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chembl4513510COC1=CC2=C(NC(=C2)C(=O)N2CCC(CC(C)(C)O)CC2)C=C13682.1Standard polar33892256
Chembl4513510COC1=CC2=C(NC(=C2)C(=O)N2CCC(CC(C)(C)O)CC2)C=C12733.9Standard non polar33892256
Chembl4513510COC1=CC2=C(NC(=C2)C(=O)N2CCC(CC(C)(C)O)CC2)C=C13115.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chembl4513510,2TMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)N1CCC(CC(C)(C)O[Si](C)(C)C)CC1)N2[Si](C)(C)C3083.1Semi standard non polar33892256
Chembl4513510,2TMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)N1CCC(CC(C)(C)O[Si](C)(C)C)CC1)N2[Si](C)(C)C2800.8Standard non polar33892256
Chembl4513510,2TMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)N1CCC(CC(C)(C)O[Si](C)(C)C)CC1)N2[Si](C)(C)C3331.4Standard polar33892256
Chembl4513510,2TBDMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)N1CCC(CC(C)(C)O[Si](C)(C)C(C)(C)C)CC1)N2[Si](C)(C)C(C)(C)C3492.3Semi standard non polar33892256
Chembl4513510,2TBDMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)N1CCC(CC(C)(C)O[Si](C)(C)C(C)(C)C)CC1)N2[Si](C)(C)C(C)(C)C3223.7Standard non polar33892256
Chembl4513510,2TBDMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)N1CCC(CC(C)(C)O[Si](C)(C)C(C)(C)C)CC1)N2[Si](C)(C)C(C)(C)C3426.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chembl4513510 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9634000000-250cc8483bced61a3b482021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chembl4513510 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chembl4513510 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chembl4513510 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chembl4513510 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chembl4513510 GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
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 ID57579727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]