2-oxo-N-(pyridin-4-ylmethyl)-3-[2-(4-sulfamoylphenyl)hydrazinyl]indole-5-carboxamide , CAS No.388626-82-2

CAS: 388626-82-2 Cat. No.: O944417 Molecular Weight: 450.47 PubChem CID: 135434989

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N=NC2=C(NC3=C2C=C(C=C3)C(=O)NCC4=CC=NC=C4)O)S(=O)(=O)N
• IUPAC Name: 2-hydroxy-N-(pyridin-4-ylmethyl)-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide
• InChIKey: IXZMFISRHHRXRQ-UHFFFAOYSA-N
• INCHI: 1S/C21H18N6O4S/c22-32(30,31)16-4-2-15(3-5-16)26-27-19-17-11-14(1-6-18(17)25-21(19)29)20(28)24-12-13-7-9-23-10-8-13/h1-11,25,29H,12H2,(H,24,28)(H2,22,30,31)
• Isomeric SMILES: C1=CC(=CC=C1N=NC2=C(NC3=C2C=C(C=C3)C(=O)NCC4=CC=NC=C4)O)S(=O)(=O)N
• PubChem CID: 135434989
• Molecular Weight: 450.47

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: Hydroxyindoles Benzenesulfonamides Indoles Benzenesulfonyl compounds Substituted pyrroles Pyridines and derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Hydroxyindole - Benzenesulfonamide - Benzenesulfonyl group - Indole - Benzenoid - Organosulfonic acid amide - Substituted pyrrole - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen 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: 450.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 450.111 Da
• Monoisotopic Mass: 450.111 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 774.000
• 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