ContaminantDB: Indole-3-methyl acetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:01:33 UTC

Update Date

2016-11-09 01:17:42 UTC

Accession Number

CHEM023392

Identification

Common Name

Indole-3-methyl acetate

Class

Small Molecule

Description

The methyl ester of indole-3-acetic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
beta-Indolylacetic acid methyl ester	ChEBI
Indole-3-acetic acid, methyl ester	ChEBI
Methyl 3-indolylacetate	ChEBI
Methyl beta-indoleacetate	ChEBI
Methyl beta-indolylacetate	ChEBI
Methyl indol-3-ylacetate	ChEBI
b-Indolylacetate methyl ester	Generator
b-Indolylacetic acid methyl ester	Generator
beta-Indolylacetate methyl ester	Generator
Β-indolylacetate methyl ester	Generator
Β-indolylacetic acid methyl ester	Generator
Indole-3-acetate, methyl ester	Generator
Methyl 3-indolylacetic acid	Generator
Methyl b-indoleacetate	Generator
Methyl b-indoleacetic acid	Generator
Methyl beta-indoleacetic acid	Generator
Methyl β-indoleacetate	Generator
Methyl β-indoleacetic acid	Generator
Methyl b-indolylacetate	Generator
Methyl b-indolylacetic acid	Generator
Methyl beta-indolylacetic acid	Generator
Methyl β-indolylacetate	Generator
Methyl β-indolylacetic acid	Generator
Methyl indol-3-ylacetic acid	Generator
Indole-3-methyl acetic acid	Generator
1H-Indole-3-acetic acid, methyl ester	HMDB
beta -Indolylacetic acid methyl ester	HMDB
IAA methyl ester	HMDB
Indole-3-acetic acid methyl ester	HMDB
INDOLE-3-acetIC ACID methylester	HMDB
Meiaa	HMDB
Methyl 1H-indol-3-ylacetate	HMDB
Methyl 2-(1H-indol-3-yl)acetate	HMDB
Methyl beta -indoleacetate	HMDB
Methyl beta -indolylacetate	HMDB
Methyl iaa	HMDB
Methyl indole-3-acetate	HMDB
Methylester OF 3-indoleacetic acid	HMDB
Methyl (indol-3-yl)acetic acid	Generator
(1H-Indol-3-yl)acetic acid methyl ester	HMDB
Indolyl-3-acetic acid methyl ester	HMDB
Methyl 1H-indole-3-acetate	HMDB
Methyl-IAA	HMDB

Chemical Formula

C₁₁H₁₁NO₂

Average Molecular Mass

189.211 g/mol

Monoisotopic Mass

189.079 g/mol

CAS Registry Number

1912-33-0

IUPAC Name

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

Traditional Name

methyl 1H-indol-3-ylacetate

SMILES

COC(=O)CC1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

InChI Key

KTHADMDGDNYQRX-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
Methyl ester
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

indoles (CHEBI:72782 )
methyl ester (CHEBI:72782 )
a plant hormone (CPD-10546 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	2.61	ALOGPS
logP	1.86	ChemAxon
logS	-2.2	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	3	ChemAxon
Refractivity	53.22 m³·mol⁻¹	ChemAxon
Polarizability	19.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1900000000-12f9f10dded04cfa55bb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-000b-9100000000-dccaeed4872b37996ae0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-002r-0900000000-93ad72de0a2df050f91e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-fa208ad1d037870ce381	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-003r-1900000000-71ddefb18c494b0b88ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-7782a1ff5183bbcf0b07	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-3900000000-88cdd87758cddbe91c40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-0bc333a2a19ec5358af9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-330f6712f52543e28edf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0fai-3900000000-eae34f80cf307a866718	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-e8f4f5611dceb348f399	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-7d3a77321747e2d401ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067l-0900000000-62938325fd422dd6deb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900000000-28357c158878b23b8d7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-16a552d5cbd68ae58f19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-1900000000-bcfc9d1086e698bcc38a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-2900000000-c2f4d4b1ed40e99b468f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0900000000-dc056e18eb6d65f8971d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-b89c24a506e11c57df0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-97eedbbda576017d285d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-132e476c89cb227616c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-4304da11019da4e6b895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-3900000000-ae7137b0676ddc9dfdc7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-2900000000-836e9d12c7099556a53e	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum