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1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one - 97%, high purity , CAS No.1011711-52-6
Basic Description
Synonyms
3-ACETYL-4-CHLORO-7-AZAINDOLE | 1011711-52-6 | 1-(4-CHLORO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)ETHANONE | ETHANONE, 1-(4-CHLORO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)- | MFCD12828645 | 3-acetyl-4-chloro-7-azaindol | SCHEMBL1839435 | 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolopyridines
Alternative Parents
Aryl alkyl ketones Substituted pyrroles Pyridines and derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolopyridine - Aryl alkyl ketone - Aryl ketone - Aryl chloride - Aryl halide - Pyridine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Ketone - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
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
1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
INCHI
InChI=1S/C9H7ClN2O/c1-5(13)6-4-12-9-8(6)7(10)2-3-11-9/h2-4H,1H3,(H,11,12)
InChIKey
UKCGIOZOYKFSGN-UHFFFAOYSA-N
Smiles
CC(=O)C1=CNC2=NC=CC(=C12)Cl
Isomeric SMILES
CC(=O)C1=CNC2=NC=CC(=C12)Cl
Molecular Weight
194.62
Reaxy-Rn
15822451
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15822451&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
194.620 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
194.025 Da
Monoisotopic Mass
194.025 Da
Topological Polar Surface Area
45.800 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
222.000
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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