ChemFOnt: Showing chemical card for {[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid (CFc000161405)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:39 UTC

Chemfont ID

CFc000161405

Molecule Identification

Common Name

{[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid

Definition

{[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid 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 {[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonate	Generator
{[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulphonate	Generator
{[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₃H₁₅NO₇S

Average Molecular Weight

329.32

Monoisotopic Molecular Weight

329.056923001

IUPAC Name

{[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid

Traditional Name

[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(OS(O)(=O)=O)C(O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C13H15NO7S/c1-2-20-13(16)12(21-22(17,18)19)11(15)9-7-14-10-6-4-3-5-8(9)10/h3-7,11-12,14-15H,2H2,1H3,(H,17,18,19)

InChI Key

NIBZYHFIIXMSTH-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
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Substituted pyrrole
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Pyrrole
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	0.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.26 m³·mol⁻¹	ChemAxon
Polarizability	30.72 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

HMDB0180997

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid (CFc000161405)

MOL for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

PDB for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

SMILES for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

INCHI for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

Structure for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000161405 ({[1-ethoxy-3-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy}sulfonic acid)