tert-Butyl 3-(2-methoxy-2-oxoethyl)-1H-indole-1-carboxylate - ≥97% , CAS No.370562-34-8

CAS: 370562-34-8 Cat. No.: T692471 Molecular Weight: 289.33 PubChem CID: 16748405

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CC(=O)OC
• IUPAC Name: tert-butyl 3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
• InChIKey: LGSVMEMKGVXHLI-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO4/c1-16(2,3)21-15(19)17-10-11(9-14(18)20-4)12-7-5-6-8-13(12)17/h5-8,10H,9H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CC(=O)OC
• PubChem CID: 16748405
• Molecular Weight: 289.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: Indolecarboxylic acids 3-alkylindoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Methyl esters Heteroaromatic compounds Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Indolecarboxylic acid - Indolecarboxylic acid derivative - 3-alkylindole - Indole - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Methyl ester - Carboxylic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of 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: 289.330 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 289.131 Da
• Monoisotopic Mass: 289.131 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 402.000
• 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