tert-butyl 5-(2-chloroethyl)-2,3-dihydro-1H-indole-1-carboxylate , CAS No.860024-94-8

CAS: 860024-94-8 Cat. No.: T1034649 Molecular Weight: 281.79 EC Number: 806-856-9 PubChem CID: 66575047

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)CCCl
• IUPAC Name: tert-butyl 5-(2-chloroethyl)-2,3-dihydroindole-1-carboxylate
• InChIKey: WSOGILKNZBKVPB-UHFFFAOYSA-N
• INCHI: 1S/C15H20ClNO2/c1-15(2,3)19-14(18)17-9-7-12-10-11(6-8-16)4-5-13(12)17/h4-5,10H,6-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)CCCl
• PubChem CID: 66575047
• Molecular Weight: 281.79

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: Benzenoids Carbamate esters Tertiary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Amine - Alkyl halide - 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: 281.780 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 281.118 Da
• Monoisotopic Mass: 281.118 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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