ChemFOnt: Showing chemical card for 4-Methoxy-1H-indole-3-acetonitrile (CFc000282921)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:43 UTC

Chemfont ID

CFc000282921

Molecule Identification

Common Name

4-Methoxy-1H-indole-3-acetonitrile

Definition

4-methoxy-1h-indole-3-acetonitrile is a member of the class of compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 4-methoxy-1h-indole-3-acetonitrile is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-methoxy-1h-indole-3-acetonitrile can be found in chinese cabbage, which makes 4-methoxy-1h-indole-3-acetonitrile a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methoxyindole-3-acetonitrile	MeSH

Chemical Formula

C₁₁H₁₀N₂O

Average Molecular Weight

186.2099

Monoisotopic Molecular Weight

186.079312952

IUPAC Name

2-(4-methoxy-1H-indol-3-yl)acetonitrile

Traditional Name

2-(4-methoxy-1H-indol-3-yl)acetonitrile

CAS Registry Number

4837-74-5

SMILES

COC1=CC=CC2=C1C(CC#N)=CN2

InChI Identifier

InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3

InChI Key

DHOVDDVYXBMXDM-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
Alkyl aryl ether
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Nitrile
Carbonitrile
Ether
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303405)

Food

Vegetable

Cabbage

Chinese cabbage (FooDB: FOOD00035)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.64	ALOGPS
logP	1.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.89 m³·mol⁻¹	ChemAxon
Polarizability	19.47 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

HMDB0303405

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013210

KNApSAcK ID

C00007329

Chemspider ID

106649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methoxy-1H-indole-3-acetonitrile (CFc000282921)

MOL for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

3D MOL for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

3D SDF for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

3D-SDF for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

PDB for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

3D PDB for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

SMILES for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

INCHI for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

Structure for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)

3D Structure for CFc000282921 (4-Methoxy-1H-indole-3-acetonitrile)