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Methyl 7-fluoro-1H-indole-2-carboxylate - ≥97%, high purity , CAS No.1158331-26-0
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
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
Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl fluorides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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.
Names and Identifiers
IUPAC Name
methyl 7-fluoro-1H-indole-2-carboxylate
INCHI
InChI=1S/C10H8FNO2/c1-14-10(13)8-5-6-3-2-4-7(11)9(6)12-8/h2-5,12H,1H3
InChIKey
BGBIZAPWDPPXGS-UHFFFAOYSA-N
Smiles
COC(=O)C1=CC2=C(N1)C(=CC=C2)F
Isomeric SMILES
COC(=O)C1=CC2=C(N1)C(=CC=C2)F
PubChem CID
70700971
Molecular Weight
193.17
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
193.170 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
193.054 Da
Monoisotopic Mass
193.054 Da
Topological Polar Surface Area
42.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
234.000
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
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