Metabolite O-Desmethyl-N-deschlorobenzoyl indomethacin

Name
O-Desmethyl-N-deschlorobenzoyl indomethacin
Description
Not Available
Structure
Synonyms
Not Available
UNII
UYW56F3GVS
CAS number
Not Available
Weight
Average: 205.2099
Monoisotopic: 205.073893223
Chemical Formula
C11H11NO3
InChI Key
FDADMESSMPJUJC-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)
IUPAC Name
2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid
SMILES
CC1=C(CC(O)=O)C2=C(N1)C=CC(O)=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0790000000-ccacd532a15e3fc0f745
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0940000000-d74072369852ebac8aff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bta-0930000000-77bfc6da726d90773ee7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r00-0920000000-6b5b1835d92927110436
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-2900000000-0c6a150e98ee219ae649
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-0900000000-234ee5b694ef06c83181
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.5744949
predicted
DarkChem Lite v0.1.0
[M-H]-143.37993
predicted
DeepCCS 1.0 (2019)
[M+H]+153.2160949
predicted
DarkChem Lite v0.1.0
[M+H]+145.7755
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.8589949
predicted
DarkChem Lite v0.1.0
[M+Na]+151.82426
predicted
DeepCCS 1.0 (2019)
ChemSpider
9485220
ChEMBL
CHEMBL3544533
ZINC
ZINC000044136175
Predicted Properties
PropertyValueSource
Water Solubility1.18 mg/mLALOGPS
logP1.5ALOGPS
logP1.61Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.31Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area73.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity55.58 m3·mol-1Chemaxon
Polarizability21.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon