Cra 026440 - ≥95% , CAS No.847460-34-8

CAS: 847460-34-8 Cat. No.: C1027516 PubChem CID: 11619470

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CN(C)CCOC1=CC2=C(C=C1)NC(=C2)C(=O)NCC#CC3=CC=C(C=C3)C(=O)NO
• IUPAC Name: 5-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamoyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
• InChIKey: OHUCIUMMEAYVKS-UHFFFAOYSA-N
• INCHI: 1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28)
• Isomeri SMILES: CN(C)CCOC1=CC2=C(C=C1)NC(=C2)C(=O)NCC#CC3=CC=C(C=C3)C(=O)NO
• CAS alternativo: 847460-34-8
• PubChem CID: 11619470
• Termini MeSH: CRA 026440;CRA-026440;CRA026440

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Benzoic acids and derivatives Indoles 2-heteroaryl carboxamides Benzoyl derivatives Phenol ethers Pyrrole carboxamides Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Hydroxamic acids Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Benzoic acid or derivatives - Indole - 2-heteroaryl carboxamide - Benzoyl - Phenol ether - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxamide group - Hydroxamic acid - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 420.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 420.18 Da
• Monoisotopic Mass: 420.18 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 678.000
• 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