(5-Benzyloxy-2-methyl-1H-indol-3-yl)-acetic acid - ≥97% , CAS No.101734-29-6

CAS: 101734-29-6 Cat. No.: B1303037 Molecular Weight: 295.33 PubChem CID: 3907339

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1)C=CC(=C2)OCC3=CC=CC=C3)CC(=O)O
• IUPAC Name: 2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetic acid
• InChIKey: VREYEYYMWPBFIW-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO3/c1-12-15(10-18(20)21)16-9-14(7-8-17(16)19-12)22-11-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,20,21)
• Isomeric SMILES: CC1=C(C2=C(N1)C=CC(=C2)OCC3=CC=CC=C3)CC(=O)O
• PubChem CID: 3907339
• Molecular Weight: 295.33

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: 3-alkylindoles Phenol ethers Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - 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: 295.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 381.000
• 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