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
- Umifenovir Arbidol M3-2 metabolite
- Arbidol M3-2 metabolite Arbidol M17-2 metabolite
- Arbidol M3-2 metabolite Arbidol M9-2 metabolite
- Umifenovir Arbidol M3-2 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.89702 predictedDeepCCS 1.0 (2019) [M+H]+ 191.255 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.03804 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00662 mg/mL ALOGPS logP 4.35 ALOGPS logP 3.62 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 6.26 Chemaxon pKa (Strongest Basic) 10.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.49 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 119.12 m3·mol-1 Chemaxon Polarizability 46.52 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon