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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
Loading 3D structure...
Basic Information
CAS Registry Number:
131707-25-0
Molecular Formula:
C22H25BrN2O3S
Molecular Mass:
477.42 g/mol
Names and Synonyms:
Ethyl 6-Bromo-4-[(Dimethylamino)Methyl]-5-Hydroxy-1-Methyl-2-[(Phenylthio)Methyl]-1H-Indole-3-Carboxylate
1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester
Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate
Umifenovir
BRD 1242
Identifiers:
SMILES:
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.42 g/mol | CAS Common Chemistry |
| 477.4240000000002 g/mol | RDKit | |
| 476.07692576 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 121.63430000000007 | RDKit |
