ContaminantDB: 2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl) ethyl benzoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:32:34 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM043029

Identification

Common Name

2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl) ethyl benzoate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3-Chloro-2-hydroxy-3H-indol-4-yl)ethyl benzoic acid	Generator

Chemical Formula

C₁₇H₁₄ClNO₃

Average Molecular Mass

315.750 g/mol

Monoisotopic Mass

315.066 g/mol

CAS Registry Number

139122-17-1

IUPAC Name

2-(3-chloro-2-hydroxy-3H-indol-4-yl)ethyl benzoate

Traditional Name

2-(3-chloro-2-hydroxy-3H-indol-4-yl)ethyl benzoate

SMILES

OC1=NC2=CC=CC(CCOC(=O)C3=CC=CC=C3)=C2C1Cl

InChI Identifier

InChI=1S/C17H14ClNO3/c18-15-14-11(7-4-8-13(14)19-16(15)20)9-10-22-17(21)12-5-2-1-3-6-12/h1-8,15H,9-10H2,(H,19,20)

InChI Key

QXZUSCSOBQPDPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Indole or derivatives
Dihydroindole
Benzoyl
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.0078 g/L	ALOGPS
logP	3.56	ALOGPS
logP	4.46	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.12 m³·mol⁻¹	ChemAxon
Polarizability	32.17 Å³	ChemAxon
Number of Rings	3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0609000000-8c8d545518c142003d3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mo-0901000000-4b36be66be1682a01c38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-f71ddd28dd8c39cc95b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0209000000-b206b4a2b11666dd6301	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4931000000-34a7615c15a8d1185018	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-5c724ba700527e1522be	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9995861

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl) ethyl benzoate (CHEM043029)

Structure for CHEM043029: 2-(3-chloro-2-oxo-2,3-dihydro-1H-indol-4-yl) ethyl benzoate