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Molecule
7-Ethyl-1H-Indole-3-Ethanol
CAS: 41340-36-7 · C12H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41340-36-7
- Molecular Formula
- C12H15NO
- Molecular Mass
- 189.26 g/mol
Identifiers
CAS Registry Number
41340-36-7
SMILES
CCc1cccc2c(CCO)c[nH]c12
InChI Key
UVSDNCAZVSQJQA-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3
Names and Synonyms
- 7-Ethyl-1H-Indole-3-Ethanol Systematic Name
- 1H-Indole-3-ethanol, 7-ethyl- Synonym
- 7-Ethyl-1H-indole-3-ethanol Synonym
- 7-Ethyltryptophol Synonym
- 7-Ethyl-3-indoleethanol Synonym
- 3-(2-Hydroxyethyl)-7-ethylindole Synonym
- RAK 801 Synonym
- 2-(7-Ethyl-1H-indol-3-yl)-ethanol Synonym
- 2-(7-Ethyl-1H-indol-3-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.25799999999998 g/mol | RDKit | |
| 189.258 g/mol | RDKit | |
| 190.266 g/mol | chempirical lib | |
| Canonical SMILES | OCCC1=CNC2=C1C=CC=C2CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UVSDNCAZVSQJQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 7-Ethyl-1H-indole-3-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 2.2650999999999994 | RDKit |
| 2.2651 | RDKit | |
| Molar Refractivity | 58.46650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 189.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 189.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO.
