ChemFOnt: Showing chemical card for 3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan (CFc000239207)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:05 UTC

Chemfont ID

CFc000239207

Molecule Identification

Common Name

3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan

Definition

2-{5-[(2-hydroxy-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-indol-3-yl}acetic acid 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. Based on a literature review very few articles have been published on 2-{5-[(2-hydroxy-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-indol-3-yl}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{5-[(2-hydroxy-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-indol-3-yl}acetate	Generator
3-Des(dimethylaminoethyl)-3-acetate zolmitriptan	Generator

Chemical Formula

C₁₄H₁₄N₂O₄

Average Molecular Weight

274.276

Monoisotopic Molecular Weight

274.095356939

IUPAC Name

2-{5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1H-indol-3-yl}acetic acid

Traditional Name

{5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1H-indol-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CNC2=C1C=C(CC1COC(=O)N1)C=C2

InChI Identifier

InChI=1S/C14H14N2O4/c17-13(18)5-9-6-15-12-2-1-8(4-11(9)12)3-10-7-20-14(19)16-10/h1-2,4,6,10,15H,3,5,7H2,(H,16,19)(H,17,18)

InChI Key

HJCHJQORBPQIIJ-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
Oxazolidinone
Substituted pyrrole
Benzenoid
Oxazolidine
Pyrrole
Carbamic acid ester
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
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: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.45 m³·mol⁻¹	ChemAxon
Polarizability	27.07 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

HMDB0259690

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8440825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10265346

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan (CFc000239207)

MOL for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

3D MOL for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

3D SDF for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

3D-SDF for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

PDB for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

3D PDB for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

SMILES for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

INCHI for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

Structure for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)

3D Structure for CFc000239207 (3-Des(dimethylaminoethyl)-3-acetic acid zolmitriptan)