2-(4-chloro-2-methylphenoxy)-N'-(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)acetohydrazide , CAS No.330567-03-8

CAS: 330567-03-8 Cat. No.: C940342 Molecular Weight: 357.8 PubChem CID: 1524052

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Cl)OCC(=O)N=NC2=C(N(C3=CC=CC=C32)C)O
• IUPAC Name: 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
• InChIKey: BEPOIPFBYDPPMA-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClN3O3/c1-11-9-12(19)7-8-15(11)25-10-16(23)20-21-17-13-5-3-4-6-14(13)22(2)18(17)24/h3-9,24H,10H2,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)N=NC2=C(N(C3=CC=CC=C32)C)O
• PubChem CID: 1524052
• Molecular Weight: 357.8

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: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers N-methylpyrroles Pyrrolines Heteroaromatic compounds Azo compounds Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Substituted pyrrole - N-methylpyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrroline - Azo compound - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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: 357.800 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 357.088 Da
• Monoisotopic Mass: 357.088 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 504.000
• 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