Metabolite 5-Hydroxyindomethacin

Name
5-Hydroxyindomethacin
Description
Not Available
Structure
Synonyms
O-Desmethylindomethacin
UNII
K89VS3UAD8
CAS number
2504-32-7
Weight
Average: 343.761
Monoisotopic: 343.061135648
Chemical Formula
C18H14ClNO4
InChI Key
KMLNWQPYFBIALN-UHFFFAOYSA-N
InChI
InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
IUPAC Name
2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetic acid
SMILES
CC1=C(CC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01p9-0931000000-08ae12731d1009bab9ae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-31be538e8ca5080a1c33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0069000000-bea5adc0c03a3e8afb10
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0439000000-f941ed4c2109f1a59df7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06rw-4953000000-8e99799195cab68f2e10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0901000000-a45a15c9161ebbf35241
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9210000000-f870769623eaac1a593e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.0297951
predicted
DarkChem Lite v0.1.0
[M-H]-178.96925
predicted
DeepCCS 1.0 (2019)
[M+H]+184.4008951
predicted
DarkChem Lite v0.1.0
[M+H]+181.32726
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.6570951
predicted
DarkChem Lite v0.1.0
[M+Na]+188.47388
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060545
ChemSpider
140385
BindingDB
50029074
ChEMBL
CHEMBL800
ZINC
ZINC000006068955
Predicted Properties
PropertyValueSource
Water Solubility0.0146 mg/mLALOGPS
logP3.59ALOGPS
logP3.38Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.72Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.53 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity90.33 m3·mol-1Chemaxon
Polarizability34.8 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon