1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid

HCID 4059895CAS 4584-39-8

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIKey: ZCEPWIDYPWMCOY-UHFFFAOYSA-N
Molecular formula: C19H18ClNO3
Average molar mass: 343.8 g/mol
Monoisotopic mass: 343.09752112

Names & identifiers

Preferred name: 1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
IUPAC: 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

Names & synonyms

1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid4584-39-8DTXSID001018826RefChem:425189DTXCID901476843995-841-1NOCAS_10188262-{1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl}acetic acidNCGC00015217-01Indomethacin Impurity 1Lopac-C-1610Lopac0_000239

Show more names

SCHEMBL1322507CHEMBL1256814ZCEPWIDYPWMCOY-UHFFFAOYSA-NHMS3260P19Tox21_500239SBB058158AKOS024374946CCG-204334

Database identifiers

CAS: 4584-39-8
PubChem CID: 4059895
DTXSID: DTXSID001018826
ChEMBL: CHEMBL1256814
EC Number: 995-841-1
Nikkaji: J292.169C

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 51.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 438

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.