ChemFOnt: Showing chemical card for 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid (CFc000225764)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:27 UTC

Chemfont ID

CFc000225764

Molecule Identification

Common Name

2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid

Definition

2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid, also known as sulindac or copal, belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). Based on a literature review very few articles have been published on 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetate	Generator
2-[6-Fluoro-2-methyl-3-[(4-methylsulphinylphenyl)methylidene]-1-indenyl]acetate	Generator
2-[6-Fluoro-2-methyl-3-[(4-methylsulphinylphenyl)methylidene]-1-indenyl]acetic acid	Generator
Arthrocine	MeSH
Chibret	MeSH
Kenalin	MeSH
Klinoril	MeSH
Novo sundac	MeSH
Sulindac	MeSH
Apo sulin	MeSH
Clinoril	MeSH
Nu sulindac	MeSH
Nu-sulindac	MeSH
Copal ether varnish	MeSH
Aclin	MeSH
Arthrobid	MeSH
Copal	MeSH
Novo-sundac	MeSH
Sulindal	MeSH
Apo-sulin	MeSH
Copal rosin varnish	MeSH

Chemical Formula

C₂₀H₁₇FO₃S

Average Molecular Weight

356.41

Monoisotopic Molecular Weight

356.088243744

IUPAC Name

2-{5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid

Traditional Name

sulindac

CAS Registry Number

Not Available

SMILES

CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)=O

InChI Identifier

InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

InChI Key

MLKXDPUZXIRXEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indenes and isoindenes

Sub Class

Not Available

Direct Parent

Indenes and isoindenes

Alternative Parents

Substituents

Phenyl sulfoxide
Indene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Sulfoxide
Sulfinyl compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organohalogen compound
Organofluoride
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.56 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246228

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352

PDB ID

Not Available

ChEBI ID

93811

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid (CFc000225764)

MOL for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D MOL for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D SDF for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D-SDF for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

PDB for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D PDB for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

SMILES for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

INCHI for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

Structure for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)

3D Structure for CFc000225764 (2-[6-Fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid)