(E)-1-(5-chloro-1-isopropyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one , CAS No.1221153-81-6

CAS: 1221153-81-6 Cat. No.: E1304819 Molecular Weight: 291.78 PubChem CID: 56973358

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)N1C=C(C2=CC(=NC=C21)Cl)C(=O)C=CN(C)C
• IUPAC Name: (E)-1-(5-chloro-1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-3-(dimethylamino)prop-2-en-1-one
• InChIKey: JWMWYICOIUDZTP-AATRIKPKSA-N
• INCHI: 1S/C15H18ClN3O/c1-10(2)19-9-12(14(20)5-6-18(3)4)11-7-15(16)17-8-13(11)19/h5-10H,1-4H3/b6-5+
• Isomeric SMILES: CC(C)N1C=C(C2=CC(=NC=C21)Cl)C(=O)/C=C/N(C)C
• PubChem CID: 56973358
• Molecular Weight: 291.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Aryl ketones 2-halopyridines Substituted pyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Enamines Azacyclic compounds Allylamines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Aryl ketone - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Substituted pyrrole - Acryloyl-group - Enone - Heteroaromatic compound - Pyrrole - Vinylogous amide - Alpha,beta-unsaturated ketone - Ketone - Tertiary aliphatic amine - Tertiary amine - Allylamine - Enamine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Amine - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 291.770 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 291.114 Da
• Monoisotopic Mass: 291.114 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 383.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1