(E)-1-(4-nitrophenyl)-3-((1,3,3-trimethylindolin-2-ylidene)methyl)pyrrolidine-2,5-dione , CAS No.1164562-93-9

CAS: 1164562-93-9 Cat. No.: E935226 Molecular Weight: 391.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC\1(C2=CC=CC=C2N(/C1=C/C3CC(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])C)C
• IUPAC Name: 1-(4-nitrophenyl)-3-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrrolidine-2,5-dione
• InChIKey: JXRMRWYQQYIQGI-XDHOZWIPSA-N
• INCHI: 1S/C22H21N3O4/c1-22(2)17-6-4-5-7-18(17)23(3)19(22)12-14-13-20(26)24(21(14)27)15-8-10-16(11-9-15)25(28)29/h4-12,14H,13H2,1-3H3/b19-12+
• Molecular Weight: 391.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Indoles and derivatives Nitrobenzenes Tertiary alkylarylamines Nitroaromatic compounds Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Amino acids and derivatives Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Enamines Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - Indole or derivatives - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Tertiary amine - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Lactam - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Enamine - Organic salt - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 391.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 391.153 Da
• Monoisotopic Mass: 391.153 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 733.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1