Sunitinib N-oxide - ≥95% , CAS No.356068-99-0

CAS: 356068-99-0 Cat. No.: S952024 PubChem CID: 10273227

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C)[O-]
• IUPAC Name: N,N-diethyl-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethanamine oxide
• InChIKey: DNCVCKYIYMUMFC-ATVHPVEESA-N
• INCHI: 1S/C22H27FN4O3/c1-5-27(30,6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
• Isómeros SMILES: CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)[O-]
• CAS alternativo: 356068-99-0
• PubChem CID: 10273227

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Pyrrole carboxamides Aryl fluorides Substituted pyrroles Benzenoids Vinylogous amides Trialkyl amine oxides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Trisubstituted amine oxides and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Trialkyl amine oxide - Pyrrole - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Trisubstituted n-oxide - Azacycle - Carboxylic acid derivative - N-oxide - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Organic nitrogen compound - Organic salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 414.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 414.207 Da
• Monoisotopic Mass: 414.207 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 681.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1