≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)OC(=O)C1=CNCC(C2=C1NC3=CC=CC=C32)(C)C |
|---|---|
| IUPAC Name | propan-2-yl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate |
| InChIKey | LWOPKUFMTHTYQL-UHFFFAOYSA-N |
| INCHI | 1S/C18H22N2O2/c1-11(2)22-17(21)13-9-19-10-18(3,4)15-12-7-5-6-8-14(12)20-16(13)15/h5-9,11,19-20H,10H2,1-4H3 |
| Isomeric SMILES | CC(C)OC(=O)C1=CNCC(C2=C1NC3=CC=CC=C32)(C)C |
| Alternate CAS | 942145-77-9 |
| PubChem CID | 25223263 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-alkylindoles |
| Alternative Parents | Azepines Aralkylamines Benzenoids Vinylogous amides Pyrroles Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Enamines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-alkylindole - Azepine - Aralkylamine - Benzenoid - Pyrrole - Heteroaromatic compound - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
| External Descriptors | Not available |
| Molecular Weight | 298.400 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 298.168 Da |
| Monoisotopic Mass | 298.168 Da |
| Topological Polar Surface Area | 54.100 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 470.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 | 1 |
![Isopropyl 1，1-Dimethyl-1，2，3，6-Tetrahydroazepino[4，5-B]Indole-5-Carboxylate - ≥98% CAS No(942145-77-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/I/7/I731520.jpg)