Metabolite Arbidol M11-2 metabolite

Name
Arbidol M11-2 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 558.44
Monoisotopic: 557.00573
Chemical Formula
C21H22BrN2O7S2
InChI Key
UISYMSBEICWTJO-UHFFFAOYSA-M
InChI
InChI=1S/C21H23BrN2O7S2/c1-4-30-21(25)19-17(12-32(26)13-8-6-5-7-9-13)24(3)16-10-15(22)20(31-33(27,28)29)14(11-23-2)18(16)19/h5-10,23H,4,11-12H2,1-3H3,(H,27,28,29)/p-1
IUPAC Name
2-[(benzenesulfinyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-1H-indol-5-yl sulfate
SMILES
CCOC(=O)C1=C(CS(=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]-202.57558
predicted
DeepCCS 1.0 (2019)
[M+H]+205.05754
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.41853
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.104 mg/mLALOGPS
logP2.64ALOGPS
logP1.52Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2.3Chemaxon
pKa (Strongest Basic)8.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area126.76 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity129.47 m3·mol-1Chemaxon
Polarizability51.76 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon