4-(4-Cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid - ≥97% , CAS No.937604-92-7

CAS: 937604-92-7 Cat. No.: C1018267 Molecular Weight: 389.49 PubChem CID: 2737685

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C(CC(=O)C3=CC=C(C=C3)C4CCCCC4)C(=O)O
• IUPAC Name: 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
• InChIKey: DMSMXAUCEQPFBK-UHFFFAOYSA-N
• INCHI: 1S/C25H27NO3/c1-26-16-22(20-9-5-6-10-23(20)26)21(25(28)29)15-24(27)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,28,29)
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C(CC(=O)C3=CC=C(C=C3)C4CCCCC4)C(=O)O
• PubChem CID: 2737685
• Molecular Weight: 389.49

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 Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives N-methylpyrroles Heteroaromatic compounds Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Indole-3-acetic acid derivative - Butyrophenone - N-alkylindole - 3-alkylindole - Phenylketone - Indole - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Keto acid - Benzenoid - Substituted pyrrole - N-methylpyrrole - Heteroaromatic compound - Pyrrole - Ketone - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 389.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 389.199 Da
• Monoisotopic Mass: 389.199 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 577.000
• 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