Np mrd loader

Record Information
Version1.0
Created at2020-12-09 02:05:29 UTC
Updated at2021-07-15 16:49:48 UTC
NP-MRD IDNP0004664
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6-disubstituted indole 2
Provided ByNPAtlasNPAtlas Logo
Description 3,6-disubstituted indole 2 is found in Streptomyces. It was first documented in 2003 (PMID: 12828477). Based on a literature review very few articles have been published on (E)-N-{2-[6-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethylidene}hydroxylamine.
Structure
Data?1624574171
SynonymsNot Available
Chemical FormulaC15H18N2O
Average Mass242.3220 Da
Monoisotopic Mass242.14191 Da
IUPAC Name(E)-N-{2-[6-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethylidene}hydroxylamine
Traditional Name(E)-N-{2-[6-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethylidene}hydroxylamine
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=CC2=C(C=C1)C(C\C=N\O)=CN2
InChI Identifier
InChI=1S/C15H18N2O/c1-11(2)3-4-12-5-6-14-13(7-8-17-18)10-16-15(14)9-12/h3,5-6,8-10,16,18H,4,7H2,1-2H3/b17-8+
InChI KeyDBTCDTYONKJKNS-CAOOACKPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP4.02ALOGPS
logP3.29ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.32ChemAxon
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.38 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.59 m³·mol⁻¹ChemAxon
Polarizability28.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA007844
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8281321
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10105794
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sanchez Lopez JM, Martinez Insua M, Perez Baz J, Fernandez Puentes JL, Canedo Hernandez LM: New cytotoxic indolic metabolites from a marine Streptomyces. J Nat Prod. 2003 Jun;66(6):863-4. doi: 10.1021/np0204444. [PubMed:12828477 ]