1-(2-ethoxyethyl)-1H-indole-2,3-dione - ≥97% , CAS No.303065-45-4

CAS: 303065-45-4 Cat. No.: E1038103 PubChem CID: 2434822

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOCCN1C2=CC=CC=C2C(=O)C1=O
• IUPAC Name: 1-(2-ethoxyethyl)indole-2,3-dione
• InChIKey: BBJJSGDVMAOQKQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3/c1-2-16-8-7-13-10-6-4-3-5-9(10)11(14)12(13)15/h3-6H,2,7-8H2,1H3
• Isomeric SMILES: CCOCCN1C2=CC=CC=C2C(=O)C1=O
• PubChem CID: 2434822

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Aryl ketones Benzenoids Vinylogous amides Tertiary carboxylic acid amides Lactams Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl ketone - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Ketone - Lactam - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 219.240 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.09 Da
• Monoisotopic Mass: 219.09 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290.000
• 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