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Molecule
Indobufen
CAS: 63610-08-2 · C18H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63610-08-2
- Molecular Formula
- C18H17NO3
- Molecular Mass
- 295.34 g/mol
Identifiers
CAS Registry Number
63610-08-2
SMILES
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChI Key
AYDXAULLCROVIT-UHFFFAOYSA-N
InChI
InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
Names and Synonyms
- Indobufen Common Name
- Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-ethyl- Synonym
- Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-ethyl-, (±)- Synonym
- 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-α-ethylbenzeneacetic acid Synonym
- Indobufen Synonym
- Ibustrin Synonym
- 1-Oxo-2-[p-[(α-ethyl)carboxymethyl]phenyl]isoindoline Synonym
- K 3920 Synonym
- K 2930 Synonym
- 2-[p-(1-Oxo-2-isoindolinyl)phenyl]butyric acid Synonym
- 2-(4-(1-Oxoisoindolin-2-yl)phenyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Indobufen | CAS Common Chemistry |
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.33799999999997 g/mol | RDKit | |
| 295.338 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)N2C(=O)C=3C=CC=CC3C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=AYDXAULLCROVIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 3.425200000000002 | RDKit |
| 3.4252 | RDKit | |
| Molar Refractivity | 84.06530000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 295.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 295.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H17NO3.
