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Molecule
Alosetron
CAS: 122852-42-0 · C17H18N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122852-42-0
- Molecular Formula
- C17H18N4O
- Molecular Mass
- 294.36 g/mol
Identifiers
CAS Registry Number
122852-42-0
SMILES
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
InChI Key
JSWZEAMFRNKZNL-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
Names and Synonyms
- Alosetron Synonym
- 1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]- Synonym
- 1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]- Synonym
- 2,3,4,5-Tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1H-pyrido[4,3-b]indol-1-one Synonym
- GR 68755X Synonym
- Alosetron Synonym
- GR 68755 Synonym
- Lotronex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.36 g/mol | CAS Common Chemistry |
| 294.35800000000006 g/mol | RDKit | |
| 294.358 g/mol | RDKit | |
| 295.366 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=3C=CC=CC3N(C2CCN1CC=4NC=NC4C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JSWZEAMFRNKZNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C | CAS Common Chemistry |
| Name | Alosetron | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.92 Ų | RDKit |
| LogP | 2.4083200000000007 | RDKit |
| 2.4083 | RDKit | |
| Molar Refractivity | 84.68820000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 294.14806119599996 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 = 294.36 g/mol. Edit any field — others recompute live.
