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5-Methoxytryptophol
CAS: 712-09-4 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
712-09-4
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
5-Methoxytryptophol
1H-Indole-3-ethanol, 5-methoxy-
Indole-3-ethanol, 5-methoxy-
5-Methoxy-1H-indole-3-ethanol
5-Methoxytryptophol
3-(2-Hydroxyethyl)-5-methoxyindole
2-(5-Methoxy-1H-indol-3-yl)ethanol
2-(5-Methoxy-1H-indol-3-yl)ethan-1-ol
Identifiers:
SMILES:
COc1ccc2[nH]cc(CCO)c2c1
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
Key Properties
Boiling Point
194 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.22999999999996 g/mol | RDKit | |
| 191.094628656 g/mol | RDKit | |
| 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 |
| LogP | 1.7112999999999998 | RDKit |
| Molar Refractivity | 55.64050000000003 | RDKit |
