Metabolite 3‐(5‐([(3Z)‐7‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

Name
3‐(5‐([(3Z)‐7‐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
T2AT2JE6GJ
CAS number
Not Available
Weight
Average: 326.352
Monoisotopic: 326.126657068
Chemical Formula
C18H18N2O4
InChI Key
NTSFCHHACMZKEA-JYRVWZFOSA-N
InChI
InChI=1S/C18H18N2O4/c1-9-11(6-7-16(22)23)10(2)19-14(9)8-13-12-4-3-5-15(21)17(12)20-18(13)24/h3-5,8,19,21H,6-7H2,1-2H3,(H,20,24)(H,22,23)/b13-8-
IUPAC Name
3-(5-{[(3Z)-7-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(O)C([H])=C([H])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-0009000000-37b5a5d92e9876687470
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-1053b427369dbef456e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0arr-0093000000-599bdcfee0a93a4a4312
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05q9-1094000000-4b0ac3aa6e14402b07de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02a2-0391000000-30e29da25c0599641929
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9150000000-cb8a85b83a530f555841
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.21458
predicted
DeepCCS 1.0 (2019)
[M+H]+188.51225
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.42479
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.203 mg/mLALOGPS
logP2.11ALOGPS
logP2.76Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.16Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area102.42 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity92.45 m3·mol-1Chemaxon
Polarizability35.27 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon