Methyl 6-chloro-1H-indole-3-carboxylate - ≥98% , CAS No.921194-97-0

CAS: 921194-97-0 Cat. No.: M195853 Molecular Weight: 209.63

GRADE & PURITY ≥98%

Synonyms

AS-10344 | 1H-INDOLE-3-CARBOXYLIC ACID,6-CHLORO-,METHYL ESTER | SY058817 | ZUPVYZOPRHZKNJ-UHFFFAOYSA-N | MFCD09836004 | BDBM50577597 | Methyl 6-chloro-1H-indole-3-carboxylatemethyl ester | methyl 6-chloro-1H-indole-3-carboxylate | WLB19497 | DTXSID7067772

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-10344 | 1H-INDOLE-3-CARBOXYLIC ACID, 6-CHLORO-, METHYL ESTER | SY058817 | ZUPVYZOPRHZKNJ-UHFFFAOYSA-N | MFCD09836004 | BDBM50577597 | Methyl 6-chloro-1H-indole-3-carboxylatemethyl ester | methyl 6-chloro-1H-indole-3-carboxylate | WLB19497 | DTXSID7067772

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CNC2=C1C=CC(=C2)Cl
• IUPAC Name: methyl 6-chloro-1H-indole-3-carboxylate
• InChIKey: ZUPVYZOPRHZKNJ-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO2/c1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h2-5,12H,1H3
• Isomeric SMILES: COC(=O)C1=CNC2=C1C=CC(=C2)Cl
• Molecular Weight: 209.63
• Reaxy-Rn: 11442586
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11442586&ln=

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: Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl chlorides Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-3-carboxylic acid or derivatives - Aryl chloride - Benzenoid - Substituted pyrrole - Aryl halide - Heteroaromatic compound - Vinylogous amide - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 209.630 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 209.024 Da
• Monoisotopic Mass: 209.024 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