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Molecule
Acemetacin
CAS: 53164-05-9 · C21H18ClNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53164-05-9
- Molecular Formula
- C21H18ClNO6
- Molecular Mass
- 415.83 g/mol
Identifiers
CAS Registry Number
53164-05-9
SMILES
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI Key
FSQKKOOTNAMONP-UHFFFAOYSA-N
InChI
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
Names and Synonyms
- Acemetacin Synonym
- 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl ester Synonym
- Acemetacin Synonym
- TVX 1322 Synonym
- Rantudil Synonym
- K 708 Synonym
- Acemethacin Synonym
- 1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester Synonym
- Acemet Synonym
- Rheumibis Synonym
- Solart Synonym
- TV 1322 Synonym
- Emflex Synonym
- Acemix Synonym
- 2-[2-[1-[(4-Chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl]acetyloxy]acetic acid Synonym
- Rheutrop Synonym
- 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester Synonym
- Acemethazine Synonym
- 2-[2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.83 g/mol | CAS Common Chemistry |
| 415.82900000000006 g/mol | RDKit | |
| 415.829 g/mol | RDKit | |
| 415.826 g/mol | chempirical lib | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.428 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)COC(=O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=FSQKKOOTNAMONP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.5 °C | CAS Common Chemistry |
| Name | Acemetacin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.82999999999998 Ų | RDKit |
| 94.83 Ų | RDKit | |
| 92.91 Ų | chempirical lib | |
| LogP | 3.4705200000000014 | RDKit |
| 3.4705 | RDKit | |
| Molar Refractivity | 106.7063 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 415.082264976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 415.83 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
