Metabolite Arbidol M9-2 metabolite

Name
Arbidol M9-2 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 542.44
Monoisotopic: 541.010815
Chemical Formula
C21H22BrN2O6S2
InChI Key
FCNMJLGIQZAFRG-UHFFFAOYSA-M
InChI
InChI=1S/C21H23BrN2O6S2/c1-4-29-21(25)19-17(12-31-13-8-6-5-7-9-13)24(3)16-10-15(22)20(30-32(26,27)28)14(11-23-2)18(16)19/h5-10,23H,4,11-12H2,1-3H3,(H,26,27,28)/p-1
IUPAC Name
6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate
SMILES
CCOC(=O)C1=C(CSC2=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]-199.03778
predicted
DeepCCS 1.0 (2019)
[M+H]+202.29784
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.5157
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00956 mg/mLALOGPS
logP2.93ALOGPS
logP3Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-2.2Chemaxon
pKa (Strongest Basic)8.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area109.69 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity127.99 m3·mol-1Chemaxon
Polarizability51.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon