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Isopropyl 1，1-Dimethyl-1，2，3，6-Tetrahydroazepino[4，5-B]Indole-5-Carboxylate - ≥98%, high purity , CAS No.942145-77-9
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
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
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
propan-2-yl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
INCHI
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
InChIKey
LWOPKUFMTHTYQL-UHFFFAOYSA-N
Smiles
CC(C)OC(=O)C1=CNCC(C2=C1NC3=CC=CC=C32)(C)C
Isomeric SMILES
CC(C)OC(=O)C1=CNCC(C2=C1NC3=CC=CC=C32)(C)C
Alternate CAS
942145-77-9
PubChem CID
25223263
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
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