ChemFOnt: Showing chemical card for (2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid (CFc000149049)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:34 UTC

Chemfont ID

CFc000149049

Molecule Identification

Common Name

(2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid

Definition

(2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on (2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Methyl-4-{1h-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonate	Generator
(2-Methyl-4-{1h-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulphonate	Generator
(2-Methyl-4-{1h-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulphonic acid	Generator

Chemical Formula

C₁₂H₁₆N₂O₄S

Average Molecular Weight

284.33

Monoisotopic Molecular Weight

284.083078177

IUPAC Name

(2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid

Traditional Name

2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1=CC2=C(N1)N=CC=C2)COS(O)(=O)=O

InChI Identifier

InChI=1S/C12H16N2O4S/c1-9(8-18-19(15,16)17)4-5-11-7-10-3-2-6-13-12(10)14-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,14)(H,15,16,17)

InChI Key

GPZDZRZZBZOZLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyridines

Sub Class

Not Available

Direct Parent

Pyrrolopyridines

Alternative Parents

Substituents

Pyrrolopyridine
Pyridine
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Pyrrole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.31 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-0.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.21 m³·mol⁻¹	ChemAxon
Polarizability	29.02 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

HMDB0168641

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-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid (CFc000149049)

MOL for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

3D MOL for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

3D SDF for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

3D-SDF for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

PDB for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

3D PDB for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

SMILES for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

INCHI for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

Structure for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)

3D Structure for CFc000149049 ((2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-2-yl}butoxy)sulfonic acid)