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Molecule
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
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Basic Information
- CAS Registry Number
- 2854-32-2
- Molecular Formula
- C23H23ClN2O4
- Molecular Mass
- 426.90 g/mol
Identifiers
CAS Registry Number
2854-32-2
SMILES
COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChI Key
BJSDNVVWJYDOLK-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[1-(4-Chlorobenzoyl)-5-Methoxy-2-Methyl-1H-Indol-3-Yl]-1-(4-Morpholinyl)Ethanone Systematic Name
- Ethanone, 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(4-morpholinyl)- Synonym
- Indole, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-3-[(morpholinocarbonyl)methyl]- Synonym
- 1H-Indole, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]- Synonym
- 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(4-morpholinyl)ethanone Synonym
- BML 190 Synonym
- LM-4131 Synonym
- 2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone Synonym
- 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-1-(morpholin-4-yl)ethan-1-one Synonym
- 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-morpholin-4-ylethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.90 g/mol | CAS Common Chemistry |
| 426.9000000000001 g/mol | RDKit | |
| 426.9 g/mol | RDKit | |
| 426.897 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.769999999999996 Ų | RDKit |
| 60.77 Ų | RDKit | |
| 58.62 Ų | chempirical lib | |
| LogP | 3.701520000000002 | RDKit |
| 3.7015 | RDKit | |
| 3.83 | chempirical lib | |
| Molar Refractivity | 115.51050000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 426.134634896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 426.90 g/mol. Edit any field — others recompute live.
