methyl 4-(benzyloxy)-1-methyl-1H-indole-2-carboxylate , CAS No.167479-10-9

CAS: 167479-10-9 Cat. No.: M1041502 PubChem CID: 4777824

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C1C(=O)OC)C(=CC=C2)OCC3=CC=CC=C3
• IUPAC Name: methyl 1-methyl-4-phenylmethoxyindole-2-carboxylate
• InChIKey: JXJCMQLPHRVOAH-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO3/c1-19-15-9-6-10-17(14(15)11-16(19)18(20)21-2)22-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3
• Isomeric SMILES: CN1C2=C(C=C1C(=O)OC)C(=CC=C2)OCC3=CC=CC=C3
• PubChem CID: 4777824

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: N-alkylindoles Indoles Pyrrole carboxylic acids and derivatives Phenol ethers Alkyl aryl ethers N-methylpyrroles Benzene and substituted derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Indole - Phenol ether - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - N-methylpyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 295.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 381.000
• 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