SR146131 (CHEM019522)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:13:59 UTC
Update Date2016-11-09 01:16:00 UTC
Accession NumberCHEM019522
Identification
Common NameSR146131
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}-5,7-dimethyl-1H-indol-1-yl)acetate; trifluoroacetateGenerator
2-(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}-5,7-dimethyl-1H-indol-1-yl)acetate
trifluoroacetate
Chemical FormulaC34H37ClF3N3O7S
Average Molecular Mass724.190 g/mol
Monoisotopic Mass723.199 g/mol
CAS Registry Number221671-62-1
IUPAC Name2-(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}-5,7-dimethyl-1H-indol-1-yl)acetic acid; trifluoroacetic acid
Traditional Name(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}-5,7-dimethylindol-1-yl)acetic acid; trifluoroacetic acid
SMILESOC(=O)C(F)(F)F.COC1=CC(Cl)=C(OC)C=C1C1=C(CCC2CCCCC2)SC(N=C(O)C2=CC3=CC(C)=CC(C)=C3N2CC(O)=O)=N1
InChI IdentifierInChI=1S/C32H36ClN3O5S.C2HF3O2/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);(H,6,7)
InChI KeyUJGBTZUTZSMGCO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolyl carboxylic acid derivative
  • Indolecarboxylic acid derivative
  • Indolecarboxamide derivative
  • Dimethoxybenzene
  • P-dimethoxybenzene
  • Alpha-amino acid or derivatives
  • N-alkylindole
  • Indole
  • Pyrrole-2-carboxylic acid or derivatives
  • Pyrrole-2-carboxamide
  • Phenol ether
  • Anisole
  • Methoxybenzene
  • Phenoxy compound
  • 2,4,5-trisubstituted 1,3-thiazole
  • 2-heteroaryl carboxamide
  • Halobenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Substituted pyrrole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Pyrrole
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organochloride
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP6.64ALOGPS
logP9.34ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.17 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity166.88 m³·mol⁻¹ChemAxon
Polarizability67.98 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-a93b260747ebe9b70d9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-a93b260747ebe9b70d9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-a93b260747ebe9b70d9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000900-9368c64bbb8388b62933Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000000900-9368c64bbb8388b62933Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000000900-9368c64bbb8388b62933Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID60196406
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available