ethyl 6-(2-furyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate , CAS No.27463-52-1

CAS: 27463-52-1 Cat. No.: E1057107 PubChem CID: 2997481

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC=CO3)C
• IUPAC Name: ethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• InChIKey: LAYLXGGTNSMQEK-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO4/c1-3-20-16(19)15-9(2)14-11(17-15)7-10(8-12(14)18)13-5-4-6-21-13/h4-6,10,17H,3,7-8H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC=CO3)C
• Alternate CAS: 27463-52-1
• PubChem CID: 2997481

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: Pyrrole carboxylic acids and derivatives Aryl alkyl ketones Substituted pyrroles Vinylogous amides Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Pyrrole-2-carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Furan - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 287.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 287.116 Da
• Monoisotopic Mass: 287.116 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1