ethyl 1-ethyl-5-nitro-1H-indole-2-carboxylate , CAS No.481659-88-5

CAS: 481659-88-5 Cat. No.: E961933 Molecular Weight: 262.27 PubChem CID: 12148796

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C=C1C(=O)OCC
• IUPAC Name: ethyl 1-ethyl-5-nitroindole-2-carboxylate
• InChIKey: WDFFCCSGOPZWDE-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O4/c1-3-14-11-6-5-10(15(17)18)7-9(11)8-12(14)13(16)19-4-2/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C=C1C(=O)OCC
• PubChem CID: 12148796
• Molecular Weight: 262.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: N-alkylindoles Indoles Pyrrole carboxylic acids and derivatives Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Indole - Nitroaromatic compound - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked 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

Chemical and Physical Properties

• Molecular Weight: 262.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.095 Da
• Monoisotopic Mass: 262.095 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 355.000
• 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