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Molecule
(±)-Molindone
CAS: 7416-34-4 · C16H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7416-34-4
- Molecular Formula
- C16H24N2O2
- Molecular Mass
- 276.38 g/mol
Identifiers
CAS Registry Number
7416-34-4
SMILES
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChI Key
KLPWJLBORRMFGK-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
Names and Synonyms
- (±)-Molindone Synonym
- 4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)- Synonym
- Indol-4(5H)-one, 3-ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)- Synonym
- 3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one Synonym
- 3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one Synonym
- Molindone Synonym
- (±)-Molindone Synonym
- 3-Ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one Synonym
- 3-Ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | (±)-Molindone | CAS Common Chemistry |
| Molecular Mass | 276.38 g/mol | CAS Common Chemistry |
| 277.388 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=C(NC(=C2CC)C)CCC1CN3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.33 Ų | RDKit |
| 41.31 Ų | chempirical lib | |
| LogP | 1.96282 | RDKit |
| 1.9628 | RDKit | |
| Molar Refractivity | 78.30820000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.75 | chempirical lib | |
| Exact Mass | 276.183778008 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 = 276.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24N2O2.
