| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 04:41:14 UTC |
|---|
| Update Date | 2016-11-09 01:15:40 UTC |
|---|
| Accession Number | CHEM017841 |
|---|
| Identification |
|---|
| Common Name | SB 206553 hydrochloride |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 5-Methyl-N-(pyridin-3-yl)-1H,2H,3H,5H-pyrrolo[2,3-F]indole-1-carboximidate hydrochloride | Generator |
|
|---|
| Chemical Formula | C17H17ClN4O |
|---|
| Average Molecular Mass | 328.800 g/mol |
|---|
| Monoisotopic Mass | 328.109 g/mol |
|---|
| CAS Registry Number | 1197334-04-5 |
|---|
| IUPAC Name | 5-methyl-N-(pyridin-3-yl)-1H,2H,3H,5H-pyrrolo[2,3-f]indole-1-carboximidic acid hydrochloride |
|---|
| Traditional Name | 5-methyl-N-(pyridin-3-yl)-2H,3H-pyrrolo[2,3-f]indole-1-carboximidic acid hydrochloride |
|---|
| SMILES | Cl.CN1C=CC2=CC3=C(CCN3C(O)=NC3=CN=CC=C3)C=C12 |
|---|
| InChI Identifier | InChI=1S/C17H16N4O.ClH/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14;/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22);1H |
|---|
| InChI Key | VGEMBOFBPSNOIO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Indoles and derivatives |
|---|
| Sub Class | Pyrroloindoles |
|---|
| Direct Parent | Pyrroloindoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - Indolecarboxylic acid derivative
- Pyrroloindole
- N-alkylindole
- Indole
- N-methylpyrrole
- Pyridine
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Urea
- Carbonic acid derivative
- Azacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrochloride
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0009000000-052c240c7a8ac5f5f755 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-052c240c7a8ac5f5f755 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0009000000-052c240c7a8ac5f5f755 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-c44c13386d761c401416 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-c44c13386d761c401416 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009000000-c44c13386d761c401416 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 11957707 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
