ChemFOnt: Showing chemical card for 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid (CFc000234300)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:04 UTC

Chemfont ID

CFc000234300

Molecule Identification

Common Name

2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid

Definition

2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid, also known as MK 410, sodium salt, 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 a small amount of articles have been published on 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoate	Generator
2-[5-Methoxy-2-methyl-1-[(4-methylsulphanylphenyl)methyl]indol-3-yl]propanoate	Generator
2-[5-Methoxy-2-methyl-1-[(4-methylsulphanylphenyl)methyl]indol-3-yl]propanoic acid	Generator
MK 410, (+)-Isomer	HMDB
MK 410, Sodium salt	HMDB
MK 410, Sodium salt, (+)-isomer	HMDB
MK 410, Sodium salt, (-)-isomer	HMDB

Chemical Formula

C₂₁H₂₃NO₃S

Average Molecular Weight

369.48

Monoisotopic Molecular Weight

369.139864779

IUPAC Name

2-(5-methoxy-2-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-1H-indol-3-yl)propanoic acid

Traditional Name

2-(5-methoxy-2-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(CC1=CC=C(SC)C=C1)C(C)=C2C(C)C(O)=O

InChI Identifier

InChI=1S/C21H23NO3S/c1-13(21(23)24)20-14(2)22(12-15-5-8-17(26-4)9-6-15)19-10-7-16(25-3)11-18(19)20/h5-11,13H,12H2,1-4H3,(H,23,24)

InChI Key

QTUGRCJHUSVWGW-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
N-alkylindole
3-alkylindole
Indole
Aryl thioether
Anisole
Phenol ether
Thiophenol ether
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Sulfenyl compound
Thioether
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.0045 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.87	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	40.98 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0254775

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4954102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451644

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid (CFc000234300)

MOL for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D MOL for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D SDF for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D-SDF for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

PDB for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D PDB for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

SMILES for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

INCHI for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

Structure for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D Structure for CFc000234300 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)