≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.OS(=O)(=O)O |
|---|---|
| IUPAC Name | [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;sulfuric acid |
| InChIKey | YYBNDIVPHIWTPK-KYJQVDHRSA-N |
| INCHI | 1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1 |
| Isomeric SMILES | C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.OS(=O)(=O)O |
| PubChem CID | 6419928 |
| Molecular Weight | 648.77 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Pyrroloindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrroloindoles |
| Alternative Parents | Indoles Dialkylarylamines Organic sulfate salts N-alkylpyrrolidines Benzenoids Pyrroles Organic sulfuric acids and derivatives Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Pyrroloindole - Indole - Dialkylarylamine - N-alkylpyrrolidine - Benzenoid - Organic sulfate salt - Organic sulfuric acid or derivatives - Pyrrole - Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organic zwitterion - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic salt - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrroloindoles. These 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. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | Soluble in water up to 100mM |
|---|---|
| Sensitivity | moisture sensitive |
| Molecular Weight | 648.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 4 |
| Exact Mass | 648.294 Da |
| Monoisotopic Mass | 648.294 Da |
| Topological Polar Surface Area | 173.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 484.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
| 1. Ting Tai, Huan Zhou, Ting Zhu, Yu-Meng Jia, Jin-Zi Ji, Yi-Fei Li, Qiong-Yu Mi, Hong-Guang Xie. (2019) Development and validation of a UPLC–MS/MS method for simultaneous determination of vicagrel and its major metabolites in rat or human plasma: An optimized novel strategy for the stabilization of vicagrel. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, [PMID:31866139] [10.1016/j.jpba.2019.112955] |
