methyl 1-methyl-2,3-dihydro-1H-indole-6-carboxylate - ≥95% , CAS No.1071432-28-4

CAS: 1071432-28-4 Cat. No.: M987229 Molecular Weight: 191.22 EC Number: 157-291-3 PubChem CID: 59454031

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCC2=C1C=C(C=C2)C(=O)OC
• IUPAC Name: methyl 1-methyl-2,3-dihydroindole-6-carboxylate
• InChIKey: KQJMBLOFMLWTAB-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2/c1-12-6-5-8-3-4-9(7-10(8)12)11(13)14-2/h3-4,7H,5-6H2,1-2H3
• Isomeric SMILES: CN1CCC2=C1C=C(C=C2)C(=O)OC
• PubChem CID: 59454031
• Molecular Weight: 191.22

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: Dialkylarylamines Aralkylamines Benzenoids Methyl esters Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Dialkylarylamine - Aralkylamine - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - 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: 191.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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