5-[(1-Acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione , CAS No.324065-29-4

CAS: 324065-29-4 Cat. No.: A1241642 Molecular Weight: 297.26

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)N1C=C(C2=CC=CC=C21)C=C3C(=O)NC(=O)NC3=O
• IUPAC Name: 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: AFWXGUGBULJJBI-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O4/c1-8(19)18-7-9(10-4-2-3-5-12(10)18)6-11-13(20)16-15(22)17-14(11)21/h2-7H,1H3,(H2,16,17,20,21,22)
• Molecular Weight: 297.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Barbituric acid derivatives N-acyl ureas Substituted pyrroles Diazinanes Benzenoids Heteroaromatic compounds Dicarboximides Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Barbiturate - Indole - N-acyl urea - Pyrimidone - Ureide - 1,3-diazinane - Pyrimidine - Substituted pyrrole - Benzenoid - Dicarboximide - Heteroaromatic compound - Pyrrole - Acetamide - Carbonic acid derivative - Urea - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 297.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 297.075 Da
• Monoisotopic Mass: 297.075 Da
• Topological Polar Surface Area: 97.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 561.000
• 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