benzyl 4-(1H-indol-3-yl)butanoate - ≥90% , CAS No.55747-37-0

CAS: 55747-37-0 Cat. No.: B1015913 Molecular Weight: 293.37 PubChem CID: 1482096

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CCCC2=CNC3=CC=CC=C32
• IUPAC Name: benzyl 4-(1H-indol-3-yl)butanoate
• InChIKey: ZXJYIODZAOTVSW-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO2/c21-19(22-14-15-7-2-1-3-8-15)12-6-9-16-13-20-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,13,20H,6,9,12,14H2
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)CCCC2=CNC3=CC=CC=C32
• PubChem CID: 1482096
• Molecular Weight: 293.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: 3-alkylindoles Fatty acid esters Substituted pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - 3-alkylindole - Indole - Indole or derivatives - Fatty acid ester - Substituted pyrrole - Fatty acyl - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 293.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 293.142 Da
• Monoisotopic Mass: 293.142 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 22
• 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