2H-Indol-2-one, 1-acetyl-3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro- , CAS No.18869-73-3

CAS: 18869-73-3 Cat. No.: H670935 Molecular Weight: 443.4

Synonyms

Phenisatin | 2H-INDOL-2-ONE, 1,3-DIHYDRO-1-ACETYL-3,3-BIS(4-(ACETYLOXY)PHENYL)- | Trialax | Laxagetten | Q27295527 | 17,17-Dimethyl-18-norandrost-4,13-dien-3-one | SCHEMBL3054943 | EINECS 242-638-4 | [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phen

Storage

Room temperature

Specifications

Synonyms

Phenisatin | 2H-INDOL-2-ONE, 1, 3-DIHYDRO-1-ACETYL-3, 3-BIS(4-(ACETYLOXY)PHENYL)- | Trialax | Laxagetten | Q27295527 | 17, 17-Dimethyl-18-norandrost-4, 13-dien-3-one | SCHEMBL3054943 | EINECS 242-638-4 | [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phen

Storage

Room temperature

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: CC(=O)N1C2=CC=CC=C2C(C1=O)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C
• IUPAC Name: [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate
• InChIKey: JPGUEMQIAGJQSJ-UHFFFAOYSA-N
• INCHI: 1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3
• Isomeric SMILES: CC(=O)N1C2=CC=CC=C2C(C1=O)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C
• Molecular Weight: 443.4
• Reaxy-Rn: 365442
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=365442&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Indoles and derivatives Phenoxy compounds N-substituted carboxylic acid imides Dicarboxylic acids and derivatives Dicarboximides Acetamides Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenol ester - Indole or derivatives - Phenoxy compound - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Acetamide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 443.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 443.137 Da
• Monoisotopic Mass: 443.137 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 742.000
• 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