ContaminantDB: Fluoromethacin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:52:41 UTC

Update Date

2016-11-09 01:23:27 UTC

Accession Number

CHEM045983

Identification

Common Name

Fluoromethacin

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-[3-(4-Fluorobenzoyl)-6-methoxy-2-methyl-1H-indol-1-yl]acetate	Generator

Chemical Formula

C₁₉H₁₆FNO₄

Average Molecular Mass

341.338 g/mol

Monoisotopic Mass

341.106 g/mol

CAS Registry Number

25803-21-8

IUPAC Name

2-[3-(4-fluorobenzoyl)-6-methoxy-2-methyl-1H-indol-1-yl]acetic acid

Traditional Name

[3-(4-fluorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid

SMILES

COC1=CC2=C(C=C1)C(C(=O)C1=CC=C(F)C=C1)=C(C)N2CC(O)=O

InChI Identifier

InChI=1S/C19H16FNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)

InChI Key

NSNZBVZOKLXXFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Aryl-phenylketone
Indolyl carboxylic acid derivative
Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
N-alkylindole
Indole
Anisole
Benzoyl
Aryl ketone
Alkyl aryl ether
Fluorobenzene
Halobenzene
Benzenoid
Substituted pyrrole
Aryl halide
Aryl fluoride
Monocyclic benzene moiety
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organofluoride
Organohalogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0077 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.53 m³·mol⁻¹	ChemAxon
Polarizability	34.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0039000000-207e453c6aded38c8856	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-3976000000-c55decad4e1cf45d1a37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4960000000-fb6958ea1cc4d210d28b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0029000000-6aba9cee7d80b3186fda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-1089000000-1099210ed958f92e5ecc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-8490000000-783448e6153547e2003c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

33177

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluoromethacin (CHEM045983)

Structure for CHEM045983: Fluoromethacin