ContaminantDB: 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(1,1-dimethylethoxy)-2-oxoethyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:36:22 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043106

Identification

Common Name

1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(1,1-dimethylethoxy)-2-oxoethyl ester

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(Tert-butoxy)-2-oxoethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid	Generator

Chemical Formula

C₂₅H₂₆ClNO₆

Average Molecular Mass

471.930 g/mol

Monoisotopic Mass

471.145 g/mol

CAS Registry Number

75302-98-6

IUPAC Name

2-(tert-butoxy)-2-oxoethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate

Traditional Name

2-(tert-butoxy)-2-oxoethyl [1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

SMILES

COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(=O)OC(C)(C)C

InChI Identifier

InChI=1S/C25H26ClNO6/c1-15-19(13-22(28)32-14-23(29)33-25(2,3)4)20-12-18(31-5)10-11-21(20)27(15)24(30)16-6-8-17(26)9-7-16/h6-12H,13-14H2,1-5H3

InChI Key

FPYWWHOBBPHPFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Indole-3-acetic acid derivative
Indolecarboxylic acid derivative
Indolyl carboxylic acid derivative
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-alkylindole
Benzoic acid or derivatives
Indole
Benzoyl
Anisole
Alkyl aryl ether
Chlorobenzene
Halobenzene
Benzenoid
Substituted pyrrole
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen 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	0.00054 g/L	ALOGPS
logP	5.03	ALOGPS
logP	4.35	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.24 m³·mol⁻¹	ChemAxon
Polarizability	49.26 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01di-7305900000-d8def1692fa4ca197cd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00n4-7927200000-70e331ba93e6561ba03b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-ed3a80dd7eb6c17e5f43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-6007900000-35c9ab39b8ad6a7c9425	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9116200000-55aa9c229906ac88281d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9001000000-0b36e5ae88e1d096e9ad	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

13388202

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

1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(1,1-dimethylethoxy)-2-oxoethyl ester (CHEM043106)

Structure for CHEM043106: 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(1,1-dimethylethoxy)-2-oxoethyl ester