5-Benzyloxyindole-2-carboxylic acid ethyl ester - ≥97% , CAS No.37033-95-7

CAS: 37033-95-7 Cat. No.: B136288 Molecular Weight: 295.33 EC Number: 253-322-0

GRADE & PURITY ≥97%

Synonyms

NSC 30931 | Ethyl 5-(benzyloxy)indole-2-carboxylate | Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate # | A6374 | MFCD00022702 | ethyl 5-phenylmethoxy-1H-indole-2-carboxylate | 5-Benzyloxy-1H-indole-2-carboxylic acid ethyl ester | AS-47522 | Solpirin | AMY318

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Reactant for preparation of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors . Reactant for preparation of histamine H3 receptor inverse agonists . Reactant for preparation of PPAR-γ binding agents with potential application to the treatment of osteoporosis . Reactant for preparation of Nonpeptide glycoprotein IIB/IIIA inhibitors

Specifications

Synonyms

NSC 30931 | Ethyl 5-(benzyloxy)indole-2-carboxylate | Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate # | A6374 | MFCD00022702 | ethyl 5-phenylmethoxy-1H-indole-2-carboxylate | 5-Benzyloxy-1H-indole-2-carboxylic acid ethyl ester | AS-47522 | Solpirin | AMY318

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
• IUPAC Name: ethyl 5-phenylmethoxy-1H-indole-2-carboxylate
• InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
• WGK Germany: 3
• Molecular Weight: 295.33
• Reaxy-Rn: 281129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=281129&ln=

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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 295.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• 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