Basic information
- Standard SMILES
COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1- InChIKey
DHEMTWWLRLOBKI-UHFFFAOYSA-N- Molecular formula
- C18H14ClNO4
- Average molar mass
- 343.8 g/mol
- Monoisotopic mass
- 343.0611356
Names & identifiers
- Preferred name
- 1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid
- IUPAC
- 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid
Names & synonyms
2-demethylindomethacin1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid2-des-methylindomethacin2'-des-methyl indomethacinCHEMBL503179[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acidCHEBI:710262-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acidIndometazinIndomethacin analog 22'-desmethyl-indomethacinEpitope ID:180856
Show more names
2''-des-methyl indomethacinSCHEMBL2694527DHEMTWWLRLOBKI-UHFFFAOYSA-NBDBM50293598Q271392612-(1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl)acetic acid
Database identifiers
- PubChem CID
- 4711697
- ChEMBL
CHEMBL503179- ChEBI
CHEBI:71026- Nikkaji
- J388.059A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 478
Related reactions
2 records
Compound notes
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