2-(2-Phenyl-1H-indol-3-yl)acetic acid - ≥98% , CAS No.4662-03-7

CAS: 4662-03-7 Cat. No.: P193498 Peso molecular: 251.28 PubChem CID: 3982630

GRADE & PURITY ≥98%

Synonyms

(2-phenyl-1H-indol-3-yl)acetic acid | (2-Phenyl-1H-indol-3-yl)-acetic acid | 2-Phenylindole-3-Acetic Acid | DS-4243 | 2-(2-Phenyl-1H-indol-3-yl)aceticacid | C75245 | SCHEMBL5211637 | (2-PHENYL-1H-INDOL-3-YL)ACETICACID | FT-0736386 | A849046 | (2-Phenyl-1H

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(2-phenyl-1H-indol-3-yl)acetic acid | (2-Phenyl-1H-indol-3-yl)-acetic acid | 2-Phenylindole-3-Acetic Acid | DS-4243 | 2-(2-Phenyl-1H-indol-3-yl)aceticacid | C75245 | SCHEMBL5211637 | (2-PHENYL-1H-INDOL-3-YL)ACETICACID | FT-0736386 | A849046 | (2-Phenyl-1H

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)CC(=O)O
• IUPAC Name: 2-(2-phenyl-1H-indol-3-yl)acetic acid
• InChIKey: MKRLEKAVBSASMW-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO2/c18-15(19)10-13-12-8-4-5-9-14(12)17-16(13)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,18,19)
• Isómeros SMILES: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)CC(=O)O
• PubChem CID: 3982630
• Peso molecular: 251.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Indole-3-acetic acid derivatives Phenylpyrroles 3-alkylindoles Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - Indole-3-acetic acid derivative - Indolyl carboxylic acid derivative - 2-phenylpyrrole - 3-alkylindole - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 251.280 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 251.095 Da
• Monoisotopic Mass: 251.095 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 325.000
• 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