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Molecule
Laropiprant
CAS: 571170-77-9 · C21H19ClFNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 571170-77-9
- Molecular Formula
- C21H19ClFNO4S
- Molecular Mass
- 435.90 g/mol
Identifiers
CAS Registry Number
571170-77-9
SMILES
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChI Key
NXFFJDQHYLNEJK-CYBMUJFWSA-N
InChI
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1
Names and Synonyms
- Laropiprant Synonym
- Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)- Synonym
- (3R)-4-[(4-Chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)cyclopent[b]indole-3-acetic acid Synonym
- MK 0524 Synonym
- Laropiprant Synonym
- Cardaptive Synonym
- (R)-2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.90 g/mol | CAS Common Chemistry |
| 435.90400000000017 g/mol | RDKit | |
| 435.904 g/mol | RDKit | |
| 436.902 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1C2=C(C=3C=C(F)C=C(C3N2CC4=CC=C(Cl)C=C4)S(=O)(=O)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NXFFJDQHYLNEJK-CYBMUJFWSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | Laropiprant | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.37 Ų | RDKit |
| LogP | 4.390100000000004 | RDKit |
| 4.3901 | RDKit | |
| 4.77 | chempirical lib | |
| Molar Refractivity | 108.87460000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 435.07073498799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
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MW = 435.90 g/mol. Edit any field — others recompute live.
