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Molecule
Ethyl 5-(Acetyloxy)-6-Bromo-2-(Bromomethyl)-1-Methyl-1H-Indole-3-Carboxylate
CAS: 110543-98-1 · C15H15Br2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110543-98-1
- Molecular Formula
- C15H15Br2NO4
- Molecular Mass
- 433.10 g/mol
Identifiers
CAS Registry Number
110543-98-1
SMILES
CCOC(=O)c1c(CBr)n(C)c2cc(Br)c(OC(C)=O)cc12
InChI Key
MESMQGKAVXOGHJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3
Names and Synonyms
- Ethyl 5-(Acetyloxy)-6-Bromo-2-(Bromomethyl)-1-Methyl-1H-Indole-3-Carboxylate Systematic Name
- 1H-Indole-3-carboxylic acid, 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-, ethyl ester Synonym
- Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.10 g/mol | CAS Common Chemistry |
| 433.0960000000002 g/mol | RDKit | |
| 433.096 g/mol | RDKit | |
| 434.104 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=2C=C(OC(=O)C)C(Br)=CC2N(C1CBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MESMQGKAVXOGHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-171 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.937700000000002 | RDKit |
| 3.9377 | RDKit | |
| 3.75 | chempirical lib | |
| Molar Refractivity | 90.51550000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 430.93678215999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 433.10 g/mol. Edit any field — others recompute live.
