Ethyl 2-(2-phenyl-1H-indol-1-yl)acetate - ≥95% , CAS No.65746-57-8

CAS: 65746-57-8 Cat. No.: E1334947 Molecular Weight: 279.3 PubChem CID: 11694784

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN1C2=CC=CC=C2C=C1C3=CC=CC=C3
• IUPAC Name: ethyl 2-(2-phenylindol-1-yl)acetate
• InChIKey: CVVURAYNPDJRBT-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO2/c1-2-21-18(20)13-19-16-11-7-6-10-15(16)12-17(19)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)CN1C2=CC=CC=C2C=C1C3=CC=CC=C3
• PubChem CID: 11694784
• Molecular Weight: 279.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Alpha amino acid esters Indolyl carboxylic acids and derivatives Phenylpyrroles N-alkylindoles Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - Alpha-amino acid ester - Indolyl carboxylic acid derivative - 2-phenylpyrrole - Alpha-amino acid or derivatives - N-alkylindole - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
• 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: 279.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 279.126 Da
• Monoisotopic Mass: 279.126 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 351.000
• 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