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Pravadoline
CAS: 92623-83-1 | C23H26N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92623-83-1
Molecular Formula:
C23H26N2O3
Molecular Mass:
378.47 g/mol
Names and Synonyms:
Pravadoline
Methanone, (4-methoxyphenyl)[2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]-
(4-Methoxyphenyl)[2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]methanone
Pravadoline
WIN 48098
(4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanone
(4-Methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
Identifiers:
SMILES:
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChI:
InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
Key Properties
Melting Point
104-105 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.47 g/mol | CAS Common Chemistry |
| 378.4720000000001 g/mol | RDKit | |
| 378.194342692 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)C=2C=3C=CC=CC3N(C2C)CCN4CCOCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEUQWHZOUDZXHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | Pravadoline | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | 3.5215200000000024 | RDKit |
| Molar Refractivity | 110.36050000000003 | RDKit |
