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Molecule
5-Methoxytryptophol
CAS: 712-09-4 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 712-09-4
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
712-09-4
SMILES
COc1ccc2[nH]cc(CCO)c2c1
InChI Key
QLWKTGDEPLRFAT-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3
Names and Synonyms
- 5-Methoxytryptophol Systematic Name
- 1H-Indole-3-ethanol, 5-methoxy- Synonym
- Indole-3-ethanol, 5-methoxy- Synonym
- 5-Methoxy-1H-indole-3-ethanol Synonym
- 5-Methoxytryptophol Synonym
- 3-(2-Hydroxyethyl)-5-methoxyindole Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethanol Synonym
- 2-(5-Methoxy-1H-indol-3-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.22999999999996 g/mol | RDKit | |
| 192.238 g/mol | chempirical lib | |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC1=CNC=2C=CC(OC)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLWKTGDEPLRFAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methoxytryptophol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.25 Ų | RDKit |
| 41.46 Ų | chempirical lib | |
| LogP | 1.7112999999999998 | RDKit |
| 1.7113 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 55.64050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 191.094628656 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 = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
