Np mrd loader

Record Information
Version2.0
Created at2021-01-05 22:34:41 UTC
Updated at2021-07-15 17:13:36 UTC
NP-MRD IDNP0013115
Secondary Accession NumbersNone
Natural Product Identification
Common NameIndimicin E
Provided ByNPAtlasNPAtlas Logo
Description Indimicin E is found in Streptomyces. Based on a literature review very few articles have been published on Indimicin E.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H21Cl2N3
Average Mass410.3400 Da
Monoisotopic Mass409.11125 Da
IUPAC Name5-chloro-3-{4-[(3S)-5-chloro-1,3-dimethyl-2,3-dihydro-1H-indol-3-yl]-1-methyl-1H-pyrrol-3-yl}-1H-indole
Traditional Name5-chloro-3-{4-[(3S)-5-chloro-1,3-dimethyl-2H-indol-3-yl]-1-methylpyrrol-3-yl}-1H-indole
CAS Registry NumberNot Available
SMILES
CN1C=C(C2=CNC3=C2C=C(Cl)C=C3)C(=C1)[C@@]1(C)CN(C)C2=C1C=C(Cl)C=C2
InChI Identifier
InChI=1S/C23H21Cl2N3/c1-23(13-28(3)22-7-5-15(25)9-19(22)23)20-12-27(2)11-18(20)17-10-26-21-6-4-14(24)8-16(17)21/h4-12,26H,13H2,1-3H3/t23-/m0/s1
InChI KeyCMOISPAWONHXEH-QHCPKHFHSA-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
logP6.49ALOGPS
logP6.26ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)3.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity128.74 m³·mol⁻¹ChemAxon
Polarizability44.51 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008035
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34981243
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86342742
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References