N'-acetyl-1H-indole-3-carbohydrazide , CAS No.93397-83-2

CAS: 93397-83-2 Cat. No.: N938450 Molecular Weight: 217.23 PubChem CID: 4271892

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NNC(=O)C1=CNC2=CC=CC=C21
• IUPAC Name: N'-acetyl-1H-indole-3-carbohydrazide
• InChIKey: CHLPZRQPTYGHAA-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O2/c1-7(15)13-14-11(16)9-6-12-10-5-3-2-4-8(9)10/h2-6,12H,1H3,(H,13,15)(H,14,16)
• Isomeric SMILES: CC(=O)NNC(=O)C1=CNC2=CC=CC=C21
• PubChem CID: 4271892
• Molecular Weight: 217.23

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 Vinylogous amides Heteroaromatic compounds Acetamides Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Acetamide - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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: 217.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 217.085 Da
• Monoisotopic Mass: 217.085 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 293.000
• 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