Back to Search
Molecule
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
Identifiers
CAS Registry Number
92623-83-1
SMILES
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChI Key
MEUQWHZOUDZXHH-UHFFFAOYSA-N
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
Names and Synonyms
- Pravadoline Synonym
- Methanone, (4-methoxyphenyl)[2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]- Synonym
- (4-Methoxyphenyl)[2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]methanone Synonym
- Pravadoline Synonym
- WIN 48098 Synonym
- (4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanone Synonym
- (4-Methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.47 g/mol | CAS Common Chemistry |
| 378.4720000000001 g/mol | RDKit | |
| 378.472 g/mol | RDKit | |
| 379.48 g/mol | chempirical lib | |
| 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 |
| 4 | 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 |
| 3.5215 | RDKit | |
| Molar Refractivity | 110.36050000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| Exact Mass | 378.194342692 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.
External Resources
Convert
Quick conversion
MW = 378.47 g/mol. Edit any field — others recompute live.
