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Molecule
Arbidol
CAS: 131707-23-8 · C22H26BrClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131707-23-8
- Molecular Formula
- C22H26BrClN2O3S
- Molecular Mass
- 513.89 g/mol
Identifiers
CAS Registry Number
131707-23-8
SMILES
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChI Key
OMZHXQXQJGCSKN-UHFFFAOYSA-N
InChI
InChI=1S/C22H25BrN2O3S.ClH/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;/h6-11,26H,5,12-13H2,1-4H3;1H
Names and Synonyms
- Arbidol Common Name
- 1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester, hydrochloride (1:1) Synonym
- 1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester, monohydrochloride Synonym
- Arbidol Synonym
- Arbidol hydrochloride Synonym
- Umifenovir hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.89 g/mol | CAS Common Chemistry |
| 513.8850000000002 g/mol | RDKit | |
| 513.885 g/mol | RDKit | |
| 516.776 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C=1C=2C(=CC(Br)=C(O)C2CN(C)C)N(C1CSC=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25BrN2O3S.ClH/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;/h6-11,26H,5,12-13H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OMZHXQXQJGCSKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Arbidol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 54.7 Ų | RDKit |
| LogP | 5.598800000000006 | RDKit |
| 5.5988 | RDKit | |
| 5.55 | chempirical lib | |
| Molar Refractivity | 128.88230000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 512.053603472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 513.89 g/mol. Edit any field — others recompute live.
