3-chloro-1H-indole-2-carbohydrazide , CAS No.441801-15-6

CAS: 441801-15-6 Cat. No.: C1046213 Molecular Weight: 209.64 PubChem CID: 4639575

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2)C(=O)NN)Cl
• IUPAC Name: 3-chloro-1H-indole-2-carbohydrazide
• InChIKey: KFFDKLCNJQGAQZ-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClN3O/c10-7-5-3-1-2-4-6(5)12-8(7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(N2)C(=O)NN)Cl
• PubChem CID: 4639575
• Molecular Weight: 209.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Indoles Pyrrole carboxamides Substituted pyrroles Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aryl halide - Benzenoid - Substituted pyrrole - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Pyrrole - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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: 209.630 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 209.036 Da
• Monoisotopic Mass: 209.036 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 236.000
• 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