Metabolite Arbidol M3-2 metabolite

Name
Arbidol M3-2 metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 463.39
Monoisotopic: 462.061277
Chemical Formula
C21H23BrN2O3S
InChI Key
JIQJHSYZKOCTIF-UHFFFAOYSA-N
InChI
InChI=1S/C21H23BrN2O3S/c1-4-27-21(26)19-17(12-28-13-8-6-5-7-9-13)24(3)16-10-15(22)20(25)14(11-23-2)18(16)19/h5-10,23,25H,4,11-12H2,1-3H3
IUPAC Name
ethyl 6-bromo-5-hydroxy-1-methyl-4-[(methylamino)methyl]-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
SMILES
CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CNC)=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0odr-0009400000-639c5d8d2cacff2e029e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ir0-0009200000-35d964f10b08ab132937
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0109500000-02cb615c4fd6ac21819d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0209100000-f8c899fac8562c7a6fae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-6915200000-6a05740b888caf1d4091
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-3159000000-8bb22027e862f72158de
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.89702
predicted
DeepCCS 1.0 (2019)
[M+H]+191.255
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.03804
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00662 mg/mLALOGPS
logP4.35ALOGPS
logP3.62Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.26Chemaxon
pKa (Strongest Basic)10.35Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.49 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity119.12 m3·mol-1Chemaxon
Polarizability46.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon