Metabolite Arbidol M15 metabolite

Name
Arbidol M15 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 574.44
Monoisotopic: 573.000645
Chemical Formula
C21H22BrN2O8S2
InChI Key
APANBAWACOMAFA-UHFFFAOYSA-M
InChI
InChI=1S/C21H23BrN2O8S2/c1-4-31-21(25)19-17(12-33(26,27)13-8-6-5-7-9-13)24(3)16-10-15(22)20(32-34(28,29)30)14(11-23-2)18(16)19/h5-10,23H,4,11-12H2,1-3H3,(H,28,29,30)/p-1
IUPAC Name
2-[(benzenesulfonyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-1H-indol-5-yl sulfate
SMILES
CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OS([O-])(=O)=O)C(CNC)=C12
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.35706
predicted
DeepCCS 1.0 (2019)
[M+H]+209.75261
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.66515
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0416 mg/mLALOGPS
logP2.17ALOGPS
logP1.62Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-2.4Chemaxon
pKa (Strongest Basic)8.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area143.83 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity128.53 m3·mol-1Chemaxon
Polarizability52.15 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon