5-methoxy-1H-indole-2-carbohydrazide - ≥97% , CAS No.20948-65-6

CAS: 20948-65-6 Cat. No.: M1337229 Molecular Weight: 205.22 PubChem CID: 4777880

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)NC(=C2)C(=O)NN
• IUPAC Name: 5-methoxy-1H-indole-2-carbohydrazide
• InChIKey: NOSSGTXJQVVKLE-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2/c1-15-7-2-3-8-6(4-7)5-9(12-8)10(14)13-11/h2-5,12H,11H2,1H3,(H,13,14)
• Isomeric SMILES: COC1=CC2=C(C=C1)NC(=C2)C(=O)NN
• PubChem CID: 4777880
• Molecular Weight: 205.22

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 Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - Anisole - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Phenol ether - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid hydrazide - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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: 205.210 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.085 Da
• Monoisotopic Mass: 205.085 Da
• Topological Polar Surface Area: 80.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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