Np mrd loader

Record Information
Version2.0
Created at2024-01-19 08:16:04 UTC
Updated at2024-09-03 04:19:02 UTC
NP-MRD IDNP0332389
Natural Product DOIhttps://doi.org/10.57994/1608
Secondary Accession NumbersNone
Natural Product Identification
Common Name5F-N-acetyltryptamine
DescriptionN-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H13FN2O
Average Mass220.2470 Da
Monoisotopic Mass220.10119 Da
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
Traditional NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC1=CNC2=CC=C(F)C=C12
InChI Identifier
InChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
InChI KeyUDLASALUJLTGJV-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)msaalim@tju.edu.cnNot AvailableNot Available2024-01-19View Spectrum
1D NMR19F NMR Spectrum (1D, 376 MHz, C2D6OS, experimental)msaalim@tju.edu.cnNot AvailableNot Available2024-01-19View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentN-acetyl-2-arylethylamines
Alternative Parents
Substituents
  • N-acetyl-2-arylethylamine
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aryl fluoride
  • Aryl halide
  • Benzenoid
  • Substituted pyrrole
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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
logP1.74ALOGPS
logP1.45ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.47ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.03 m³·mol⁻¹ChemAxon
Polarizability22.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound699127
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available