ChemFOnt: Showing chemical card for [2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid (CFc000136650)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:20 UTC

Chemfont ID

CFc000136650

Molecule Identification

Common Name

[2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid

Definition

[2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on [2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonate	Generator
[2-Amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulphonate	Generator
[2-Amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulphonic acid	Generator

Chemical Formula

C₁₀H₁₂N₂O₅S

Average Molecular Weight

272.28

Monoisotopic Molecular Weight

272.046692668

IUPAC Name

[2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid

Traditional Name

2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

NCC(OS(O)(=O)=O)C1=CNC2=C1C=C(O)C=C2

InChI Identifier

InChI=1S/C10H12N2O5S/c11-4-10(17-18(14,15)16)8-5-12-9-2-1-6(13)3-7(8)9/h1-3,5,10,12-13H,4,11H2,(H,14,15,16)

InChI Key

OUMUSVBVXYZNLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Substituted pyrrole
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
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	1.58 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.69	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.55 m³·mol⁻¹	ChemAxon
Polarizability	25.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0156242

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 [2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid (CFc000136650)

MOL for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

3D MOL for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

3D SDF for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

3D-SDF for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

PDB for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

3D PDB for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

SMILES for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

INCHI for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

Structure for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)

3D Structure for CFc000136650 ([2-amino-1-(5-hydroxy-1H-indol-3-yl)ethoxy]sulfonic acid)