(3-Butyryl-1H-indol-1-yl)acetic acid - ≥95% , CAS No.892676-98-1

CAS: 892676-98-1 Cat. No.: B1029144 Molecular Weight: 245.278 PubChem CID: 4997628

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC(=O)C1=CN(C2=CC=CC=C21)CC(=O)O
• IUPAC Name: 2-(3-butanoylindol-1-yl)acetic acid
• InChIKey: MWJZDOGFNNCVNW-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO3/c1-2-5-13(16)11-8-15(9-14(17)18)12-7-4-3-6-10(11)12/h3-4,6-8H,2,5,9H2,1H3,(H,17,18)
• Isomeric SMILES: CCCC(=O)C1=CN(C2=CC=CC=C21)CC(=O)O
• PubChem CID: 4997628
• Molecular Weight: 245.278

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: Indolyl carboxylic acids and derivatives
• Alternative Parents: N-alkylindoles Alpha amino acids and derivatives Indoles Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - N-alkylindole - Indole - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 245.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 245.105 Da
• Monoisotopic Mass: 245.105 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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