Methyl 3-formylindole-4-carboxylate - ≥98% , CAS No.53462-88-7

CAS: 53462-88-7 Cat. No.: M185043 Molecular Weight: 203.19

GRADE & PURITY ≥98%

Synonyms

AC-27785 | BBL012846 | methyl3-formyl-1H-indole-4-carboxylate | 3-formyl -4-indolecarboxylic acid methyl ester | Q-102568 | FT-0683306 | STK788318 | EN300-317587 | SCHEMBL4775501 | AKOS005172479 | MFCD06656838 | methyl 3-formyl-1H-indole-4-carboxylate | 3

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AC-27785 | BBL012846 | methyl3-formyl-1H-indole-4-carboxylate | 3-formyl -4-indolecarboxylic acid methyl ester | Q-102568 | FT-0683306 | STK788318 | EN300-317587 | SCHEMBL4775501 | AKOS005172479 | MFCD06656838 | methyl 3-formyl-1H-indole-4-carboxylate | 3

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2C(=CC=C1)NC=C2C=O
• IUPAC Name: methyl 3-formyl-1H-indole-4-carboxylate
• InChIKey: HWQJAOMFBDZMPB-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-15-11(14)8-3-2-4-9-10(8)7(6-13)5-12-9/h2-6,12H,1H3
• Isomeric SMILES: COC(=O)C1=C2C(=CC=C1)NC=C2C=O
• Molecular Weight: 203.19
• Reaxy-Rn: 476957
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=476957&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
• Alternative Parents: Indoles Aryl-aldehydes Substituted pyrroles Benzenoids Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Aryl-aldehyde - Substituted pyrrole - Benzenoid - Pyrrole - Methyl ester - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - 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 indolecarboxylic acids. These are compounds containing a carboxylic acid group 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

Chemical and Physical Properties

• Molecular Weight: 203.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 267.000
• 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