ChemFOnt: Showing chemical card for Indole-3-acetic acid ethyl ester (CFc000284461)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:40 UTC

Chemfont ID

CFc000284461

Molecule Identification

Common Name

Indole-3-acetic acid ethyl ester

Definition

ethyl 2-(1H-indol-3-yl)acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. ethyl 2-(1H-indol-3-yl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 2-(1H-indol-3-yl)acetic acid	Generator
Indole-3-acetic acid ethyl ester	MeSH
Ethyl 3-indoleacetic acid	Generator

Chemical Formula

C₁₂H₁₃NO₂

Average Molecular Weight

203.2371

Monoisotopic Molecular Weight

203.094628665

IUPAC Name

ethyl 2-(1H-indol-3-yl)acetate

Traditional Name

ethyl 2-(1H-indol-3-yl)acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3

InChI Key

HUDBDWIQSIGUDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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	0.53 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.97 m³·mol⁻¹	ChemAxon
Polarizability	21.91 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

Not Available

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

13067

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Indole-3-acetic acid ethyl ester (CFc000284461)

MOL for CFc000284461 (Indole-3-acetic acid ethyl ester)

3D MOL for CFc000284461 (Indole-3-acetic acid ethyl ester)

3D SDF for CFc000284461 (Indole-3-acetic acid ethyl ester)

3D-SDF for CFc000284461 (Indole-3-acetic acid ethyl ester)

PDB for CFc000284461 (Indole-3-acetic acid ethyl ester)

3D PDB for CFc000284461 (Indole-3-acetic acid ethyl ester)

SMILES for CFc000284461 (Indole-3-acetic acid ethyl ester)

INCHI for CFc000284461 (Indole-3-acetic acid ethyl ester)

Structure for CFc000284461 (Indole-3-acetic acid ethyl ester)

3D Structure for CFc000284461 (Indole-3-acetic acid ethyl ester)