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Ethyl 6-Bromo-5-Hydroxy-1-Methyl-2-[(Phenylthio)Methyl]-1H-Indole-3-Carboxylate
CAS: 131707-24-9 | C19H18BrNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131707-24-9
Molecular Formula:
C19H18BrNO3S
Molecular Mass:
420.33 g/mol
Names and Synonyms:
Ethyl 6-Bromo-5-Hydroxy-1-Methyl-2-[(Phenylthio)Methyl]-1H-Indole-3-Carboxylate
1H-Indole-3-carboxylic acid, 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester
Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate
SI 5
SI 5 (pharmaceutical)
1-Methyl-2-phenylthiomethyl-3-ethoxycarbonyl-5-hydroxy-6-bromoindole
Identifiers:
SMILES:
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)cc12
InChI:
InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.33 g/mol | CAS Common Chemistry |
| 420.3280000000001 g/mol | RDKit | |
| 419.01907653599994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=2C=C(O)C(Br)=CC2N(C1CSC=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DAFNNZWQTJQQAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.46 Ų | RDKit |
| LogP | 5.115400000000004 | RDKit |
| Molar Refractivity | 104.24330000000005 | RDKit |
