4-(4-Ethoxyphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid - ≥90% , CAS No.937605-01-1

CAS: 937605-01-1 Cat. No.: E946411 Molecular Weight: 351.4 PubChem CID: 3872845

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)C(=O)CC(C2=CN(C3=CC=CC=C32)C)C(=O)O
• IUPAC Name: 4-(4-ethoxyphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
• InChIKey: MQKJFUNACPJMRQ-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO4/c1-3-26-15-10-8-14(9-11-15)20(23)12-17(21(24)25)18-13-22(2)19-7-5-4-6-16(18)19/h4-11,13,17H,3,12H2,1-2H3,(H,24,25)
• Isomeric SMILES: CCOC1=CC=C(C=C1)C(=O)CC(C2=CN(C3=CC=CC=C32)C)C(=O)O
• PubChem CID: 3872845
• Molecular Weight: 351.4

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: Alkyl-phenylketones Butyrophenones 3-alkylindoles N-alkylindoles Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Alkyl aryl ethers N-methylpyrroles Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Alkyl-phenylketone - Butyrophenone - 3-alkylindole - N-alkylindole - Indole - Phenylketone - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Gamma-keto acid - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - N-methylpyrrole - Keto acid - Pyrrole - Heteroaromatic compound - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - 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: 351.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 351.147 Da
• Monoisotopic Mass: 351.147 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1