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Molecule
Luzindole
CAS: 117946-91-5 · C19H20N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117946-91-5
- Molecular Formula
- C19H20N2O
- Molecular Mass
- 292.38 g/mol
Identifiers
CAS Registry Number
117946-91-5
SMILES
CC(O)=NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChI Key
WVVXBPKOIZGVNS-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
Names and Synonyms
- Luzindole Synonym
- Acetamide, N-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]- Synonym
- N-[2-[2-(Phenylmethyl)-1H-indol-3-yl]ethyl]acetamide Synonym
- Luzindole Synonym
- N 0774 Synonym
- 2-Benzyl-N-acetyltryptamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.38 g/mol | CAS Common Chemistry |
| 292.38200000000006 g/mol | RDKit | |
| 292.382 g/mol | RDKit | |
| 293.39 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCC=1C=2C=CC=CC2NC1CC=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=WVVXBPKOIZGVNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Luzindole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 48.38 Ų | RDKit |
| 44.59 Ų | chempirical lib | |
| LogP | 4.277600000000003 | RDKit |
| 4.2776 | RDKit | |
| Molar Refractivity | 91.85550000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 292.15756325999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 292.38 g/mol. Edit any field — others recompute live.
