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2-[1-(4-Chlorobenzoyl)-5-Methoxy-2-Methyl-1H-Indol-3-Yl]-1-(4-Morpholinyl)Ethanone
CAS: 2854-32-2 | C23H23ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2854-32-2
Molecular Formula:
C23H23ClN2O4
Molecular Mass:
426.90 g/mol
Names and Synonyms:
2-[1-(4-Chlorobenzoyl)-5-Methoxy-2-Methyl-1H-Indol-3-Yl]-1-(4-Morpholinyl)Ethanone
Ethanone, 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(4-morpholinyl)-
Indole, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-[(morpholinocarbonyl)methyl]-
1H-Indole, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(4-morpholinyl)ethanone
BML 190
LM-4131
2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(morpholin-4-yl)ethan-1-one
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-morpholin-4-ylethanone
Identifiers:
SMILES:
COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C23H23ClN2O4/c1-15-19(14-22(27)25-9-11-30-12-10-25)20-13-18(29-2)7-8-21(20)26(15)23(28)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3
Key Properties
Melting Point
162.0-163.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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 | 426.90 g/mol | CAS Common Chemistry |
| 426.9000000000001 g/mol | RDKit | |
| 426.134634896 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)N2C=3C=CC(OC)=CC3C(=C2C)CC(=O)N4CCOCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23ClN2O4/c1-15-19(14-22(27)25-9-11-30-12-10-25)20-13-18(29-2)7-8-21(20)26(15)23(28)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJSDNVVWJYDOLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162.0-163.5 °C | CAS Common Chemistry |
| Name | 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(4-morpholinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.769999999999996 Ų | RDKit |
| LogP | 3.701520000000002 | RDKit |
| Molar Refractivity | 115.51050000000004 | RDKit |
