Methyl 6-methoxy-1H-indole-5-carboxylate - ≥97% , CAS No.251107-30-9

CAS: 251107-30-9 Cat. No.: M192309 Molecular Weight: 205.21

GRADE & PURITY ≥97%

Synonyms

5-Amino-1-(4-chlorolphenyl)-3-methyl-1H-pyrazole-4-carbonitrile | A855080 | C74300 | FT-0747666 | BKA10730 | DS-6444 | METHYL 6-METHOXY-1H-INDOLE-5-CARBOXYLATE | MFCD11976068 | EN300-304169 | AC-27733 | DTXSID20697537 | 6-methoxy-1H-indole-5-carboxylic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Amino-1-(4-chlorolphenyl)-3-methyl-1H-pyrazole-4-carbonitrile | A855080 | C74300 | FT-0747666 | BKA10730 | DS-6444 | METHYL 6-METHOXY-1H-INDOLE-5-CARBOXYLATE | MFCD11976068 | EN300-304169 | AC-27733 | DTXSID20697537 | 6-methoxy-1H-indole-5-carboxylic ac

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C=CNC2=C1)C(=O)OC
• IUPAC Name: methyl 6-methoxy-1H-indole-5-carboxylate
• InChIKey: OXVBFGGHYOUQIM-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO3/c1-14-10-6-9-7(3-4-12-9)5-8(10)11(13)15-2/h3-6,12H,1-2H3
• Isomeric SMILES: COC1=C(C=C2C=CNC2=C1)C(=O)OC
• Molecular Weight: 205.21
• Reaxy-Rn: 13197261
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13197261&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: O-methoxybenzoic acids and derivatives Indoles Anisoles Alkyl aryl ethers Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - O-methoxybenzoic acid or derivatives - Indole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Pyrrole - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 205.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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