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Molecule
Ethyl 6-Bromo-4-[(Dimethylamino)Methyl]-5-Hydroxy-1-Methyl-2-[(Phenylthio)Methyl]-1H-Indole-3-Carboxylate
CAS: 131707-25-0 · C22H25BrN2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131707-25-0
- Molecular Formula
- C22H25BrN2O3S
- Molecular Mass
- 477.42 g/mol
Identifiers
CAS Registry Number
131707-25-0
SMILES
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChI Key
KCFYEAOKVJSACF-UHFFFAOYSA-N
InChI
InChI=1S/C22H25BrN2O3S/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
Names and Synonyms
- Ethyl 6-Bromo-4-[(Dimethylamino)Methyl]-5-Hydroxy-1-Methyl-2-[(Phenylthio)Methyl]-1H-Indole-3-Carboxylate Systematic Name
- 1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester Synonym
- Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate Synonym
- Umifenovir Synonym
- BRD 1242 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.42 g/mol | CAS Common Chemistry |
| 477.4240000000002 g/mol | RDKit | |
| 477.424 g/mol | RDKit | |
| 480.318 g/mol | chempirical lib | |
| Canonical SMILES | 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/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 | CAS Common Chemistry |
| InChI Key | InChIKey=KCFYEAOKVJSACF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 5.177000000000005 | RDKit |
| 5.177 | RDKit | |
| 4.73 | chempirical lib | |
| Molar Refractivity | 121.63430000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 476.07692576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 477.42 g/mol. Edit any field — others recompute live.
