1-((5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)methyl)indoline-2,3-dione , CAS No.331988-53-5

CAS: 331988-53-5 Cat. No.: B1252207 Molecular Weight: 490.3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)CN4C5=CC=CC=C5C(=O)C4=O
• IUPAC Name: 1-[[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
• InChIKey: SELSQQZMKOEHRD-UHFFFAOYSA-N
• INCHI: 1S/C25H20BrN3O3/c1-32-19-12-8-16(9-13-19)21-14-23(17-6-10-18(26)11-7-17)29(27-21)15-28-22-5-3-2-4-20(22)24(30)25(28)31/h2-13,23H,14-15H2,1H3
• Molecular Weight: 490.3

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: Phenoxy compounds Anisoles Methoxybenzenes Aryl ketones Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous amides Tertiary carboxylic acid amides Pyrazolines Lactams Azacyclic compounds Hydrazones Hydrocarbon derivatives Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Aryl ketone - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Pyrazoline - Carboxamide group - Ketone - Lactam - Hydrazone - Ether - Carboxylic acid derivative - Azacycle - Organobromide - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - 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: 490.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 489.069 Da
• Monoisotopic Mass: 489.069 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 743.000
• 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