3-(1H-indol-3-yl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid , CAS No.860787-13-9

CAS: 860787-13-9 Cat. No.: H1018311 Molecular Weight: 320.35 PubChem CID: 3748083

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(=O)N1C(CC3=CNC4=CC=CC=C43)C(=O)O
• IUPAC Name: 3-(1H-indol-3-yl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
• InChIKey: UCIVYNVXNNEYDV-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O3/c22-18-15-7-2-1-5-12(15)11-21(18)17(19(23)24)9-13-10-20-16-8-4-3-6-14(13)16/h1-8,10,17,20H,9,11H2,(H,23,24)
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)N1C(CC3=CNC4=CC=CC=C43)C(=O)O
• PubChem CID: 3748083
• Molecular Weight: 320.35

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: 3-alkylindoles Alpha amino acids and derivatives Isoindolones Isoindoles Substituted pyrroles Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - Isoindolone - 3-alkylindole - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Substituted pyrrole - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: 320.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 320.116 Da
• Monoisotopic Mass: 320.116 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 509.000
• 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