N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide , CAS No.1222776-76-2

CAS: 1222776-76-2 Cat. No.: N966106 PubChem CID: 42628528

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C=CC(=O)NC1=CC(=CC=C1)OC2=C3C=CNC3=NC=C2
• IUPAC Name: N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide
• InChIKey: TWGXYNUNPUPABD-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16/h2-10H,1H2,(H,17,18)(H,19,20)
• Isómeros SMILES: C=CC(=O)NC1=CC(=CC=C1)OC2=C3C=CNC3=NC=C2
• PubChem CID: 42628528

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyrrolopyridines Anilides Phenoxy compounds Phenol ethers N-arylamides Pyridines and derivatives Pyrroles Heteroaromatic compounds Acrylic acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Anilide - Pyrrolopyridine - Phenoxy compound - Phenol ether - N-arylamide - Monocyclic benzene moiety - Pyridine - Benzenoid - Acrylic acid or derivatives - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 279.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 279.101 Da
• Monoisotopic Mass: 279.101 Da
• Topological Polar Surface Area: 67.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 388.000
• 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