Metabolite 3‐(5‐([(3Z)‐5‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

Name
3‐(5‐([(3Z)‐5‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
6PSK8D7DFR
CAS number
Not Available
Weight
Average: 326.352
Monoisotopic: 326.126657068
Chemical Formula
C18H18N2O4
InChI Key
APJYZRJDCRLKDI-ZSOIEALJSA-N
InChI
InChI=1S/C18H18N2O4/c1-9-12(4-6-17(22)23)10(2)19-16(9)8-14-13-7-11(21)3-5-15(13)20-18(14)24/h3,5,7-8,19,21H,4,6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-
IUPAC Name
3-(5-{[(3Z)-5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILES
[H]OC(=O)C([H])([H])C([H])([H])C1=C(N([H])C(\C([H])=C2/C(=O)N([H])C3=C([H])C([H])=C(O)C([H])=C23)=C1C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0009000000-3242937420b543c758a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-53cb806ad24b764e7584
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0arr-0093000000-9326e08b59fb829e951f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05q9-1093000000-08748c7173af05ec2e56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03yj-0191000000-e85464b8e5e53477d059
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-4290000000-4c16e19b272075624bb4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.57188
predicted
DeepCCS 1.0 (2019)
[M+H]+188.85017
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.76271
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.245 mg/mLALOGPS
logP2.04ALOGPS
logP2.76Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.15Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area102.42 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity92.45 m3·mol-1Chemaxon
Polarizability35.43 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon