3-[3-(2-chloroacetyl)-1H-indol-1-yl]propanenitrile , CAS No.790725-71-2

CAS: 790725-71-2 Cat. No.: C945967 Molecular Weight: 246.690 EC Number: 871-270-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2CCC#N)C(=O)CCl
• IUPAC Name: 3-[3-(2-chloroacetyl)indol-1-yl]propanenitrile
• InChIKey: DEWIHIAEWZBZCR-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN2O/c14-8-13(17)11-9-16(7-3-6-15)12-5-2-1-4-10(11)12/h1-2,4-5,9H,3,7-8H2
• Molecular Weight: 246.690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Alpha-chloroketones Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Benzenoid - Alpha-haloketone - Alpha-chloroketone - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 246.690 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 246.056 Da
• Monoisotopic Mass: 246.056 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 336.000
• 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