(E)-N'-(5-bromo-2-oxoindolin-3-ylidene)-2-(4-chloro-2-methylphenoxy)acetohydrazide , CAS No.305346-76-3

CAS: 305346-76-3 Cat. No.: E1263658 Molecular Weight: 422.67 PubChem CID: 1678667

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Cl)OCC(=O)N=NC2=C(NC3=C2C=C(C=C3)Br)O
• IUPAC Name: N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)acetamide
• InChIKey: LUPQRYWBCCNTNZ-UHFFFAOYSA-N
• INCHI: 1S/C17H13BrClN3O3/c1-9-6-11(19)3-5-14(9)25-8-15(23)21-22-16-12-7-10(18)2-4-13(12)20-17(16)24/h2-7,20,24H,8H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)N=NC2=C(NC3=C2C=C(C=C3)Br)O
• PubChem CID: 1678667
• Molecular Weight: 422.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Azo compounds Amino acids and derivatives Vinyl chlorides Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Dialkylamines Chloroalkenes Bromoalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azo compound - Amino acid or derivatives - Azacycle - Chloroalkene - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Vinyl bromide - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 422.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 420.983 Da
• Monoisotopic Mass: 420.983 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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