3-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]propanoic acid , CAS No.841275-85-2

CAS: 841275-85-2 Cat. No.: A1054961 Molecular Weight: 297.33 PubChem CID: 3239436

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)CCC(=O)O
• IUPAC Name: 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
• InChIKey: PWTILJQVZSJQRY-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO5S/c1-9(15)14-6-4-10-8-11(2-3-12(10)14)20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
• Isomeric SMILES: CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)CCC(=O)O
• PubChem CID: 3239436
• Molecular Weight: 297.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Benzenoids Tertiary carboxylic acid amides Sulfones Acetamides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Benzenoid - Sulfone - Sulfonyl - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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: 297.330 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 297.067 Da
• Monoisotopic Mass: 297.067 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 495.000
• 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