ethyl 6,6-difluoro-7-oxo-4,5-dihydro-1H-indole-2-carboxylate - ≥97% , CAS No.1433990-09-0

CAS: 1433990-09-0 Cat. No.: E629196 Molecular Weight: 243.21 PubChem CID: 86683732

GRADE & PURITY ≥97%

Synonyms

1433990-09-0 | Ethyl 6,6-Difluoro-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | ethyl 6,6-difluoro-7-oxo-4,5-dihydro-1H-indole-2-carboxylate | MFCD29053804 | SCHEMBL14916104 | AS-79661 | SY257746 | FT-0749683 | Ethyl6,6-difluoro-7-oxo-4,5-dihydro-1h-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1433990-09-0 | Ethyl 6, 6-Difluoro-7-oxo-4, 5, 6, 7-tetrahydro-1H-indole-2-carboxylate | ethyl 6, 6-difluoro-7-oxo-4, 5-dihydro-1H-indole-2-carboxylate | MFCD29053804 | SCHEMBL14916104 | AS-79661 | SY257746 | FT-0749683 | Ethyl6, 6-difluoro-7-oxo-4, 5-dihydro-1h-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)C(=O)C(CC2)(F)F
• IUPAC Name: ethyl 6,6-difluoro-7-oxo-4,5-dihydro-1H-indole-2-carboxylate
• InChIKey: QTWFSXVWANPPMS-UHFFFAOYSA-N
• INCHI: 1S/C11H11F2NO3/c1-2-17-10(16)7-5-6-3-4-11(12,13)9(15)8(6)14-7/h5,14H,2-4H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(N1)C(=O)C(CC2)(F)F
• PubChem CID: 86683732
• Molecular Weight: 243.21

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 Heteroaromatic compounds Alpha-haloketones Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Pyrrole-2-carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Alpha-haloketone - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Ketone - Azacycle - Carboxylic acid derivative - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Alkyl halide - 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: 243.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 243.071 Da
• Monoisotopic Mass: 243.071 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 346.000
• 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