ChemFOnt: Showing chemical card for [Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate (CFc000237138)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:15 UTC

Chemfont ID

CFc000237138

Molecule Identification

Common Name

[Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate

Definition

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(sulfoperoxy)acetamide belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(sulfoperoxy)acetamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-(sulphoperoxy)acetamide	Generator
[Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfuric acid	Generator
[Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulphate	Generator
[Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulphuric acid	Generator

Chemical Formula

C₁₃H₁₆N₂O₇S

Average Molecular Weight

344.34

Monoisotopic Molecular Weight

344.067822037

IUPAC Name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(sulfoperoxy)acetamide

Traditional Name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(sulfoperoxy)acetamide

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC=C2CCN(OOS(O)(=O)=O)C(C)=O)C=C1

InChI Identifier

InChI=1S/C13H16N2O7S/c1-9(16)15(21-22-23(17,18)19)6-5-10-8-14-13-4-3-11(20-2)7-12(10)13/h3-4,7-8,14H,5-6H2,1-2H3,(H,17,18,19)

InChI Key

FSPZUDOOZUQXKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Anisole
Phenol ether
Alkyl aryl ether
Organic peroxomonosulfate
Benzenoid
Substituted pyrrole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Acetamide
Pyrrole
Carboxylic acid derivative
Ether
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen 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	0.09 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.39 m³·mol⁻¹	ChemAxon
Polarizability	32.31 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

HMDB0257614

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18783750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate (CFc000237138)

MOL for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

3D MOL for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

3D SDF for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

3D-SDF for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

PDB for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

3D PDB for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

SMILES for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

INCHI for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

Structure for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)

3D Structure for CFc000237138 ([Acetyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]oxy hydrogen sulfate)