ChemFOnt: Showing chemical card for N-Deschlorobenzoyl indomethacin (CFc000008679)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:55:34 UTC

Chemfont ID

CFc000008679

Molecule Identification

Common Name

N-Deschlorobenzoyl indomethacin

Definition

N-Deschlorobenzoyl indomethacin is only found in individuals that have used or taken Indomethacin. N-Deschlorobenzoyl indomethacin is a metabolite of Indomethacin. N-deschlorobenzoyl indomethacin belongs to the family of Indole-3-acetic Acid Derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Des-4-chlorobenzoyl)indomethacin	HMDB
DBI	HMDB
Deschlorobenzoylindomethacin	HMDB
5-Methoxy-methylindoleacetic acid	HMDB
2-(5-Methoxy-2-methyl-1H-indol-3-yl)acetate	HMDB
5-Methoxy-2-methyl-3-indoleacetic acid	HMDB
5-Methoxy-2-methyl-3-indoleacetate	HMDB

Chemical Formula

C₁₂H₁₃NO₃

Average Molecular Weight

219.2365

Monoisotopic Molecular Weight

219.089543287

IUPAC Name

2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

Traditional Name

(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1

InChI Identifier

InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

InChI Key

TXWGINUZLBAKDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Anisole
Alkyl aryl ether
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013988)

Organ

Liver (HMDB: HMDB0013988)
Kidney (HMDB: HMDB0013988)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Endogenous

Endogenous (HMDB: HMDB0013988)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.75	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.06 m³·mol⁻¹	ChemAxon
Polarizability	23.1 Å³	ChemAxon
Number of Rings	2	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

HMDB0013988

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76151

PDB ID

Not Available

ChEBI ID

235459

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Deschlorobenzoyl indomethacin (CFc000008679)

MOL for CFc000008679 (N-Deschlorobenzoyl indomethacin)

3D MOL for CFc000008679 (N-Deschlorobenzoyl indomethacin)

3D SDF for CFc000008679 (N-Deschlorobenzoyl indomethacin)

3D-SDF for CFc000008679 (N-Deschlorobenzoyl indomethacin)

PDB for CFc000008679 (N-Deschlorobenzoyl indomethacin)

3D PDB for CFc000008679 (N-Deschlorobenzoyl indomethacin)

SMILES for CFc000008679 (N-Deschlorobenzoyl indomethacin)

INCHI for CFc000008679 (N-Deschlorobenzoyl indomethacin)

Structure for CFc000008679 (N-Deschlorobenzoyl indomethacin)

3D Structure for CFc000008679 (N-Deschlorobenzoyl indomethacin)