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7-Ethyl-1H-Indole-3-Ethanol
CAS: 41340-36-7 | C12H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41340-36-7
Molecular Formula:
C12H15NO
Molecular Mass:
189.26 g/mol
Names and Synonyms:
7-Ethyl-1H-Indole-3-Ethanol
1H-Indole-3-ethanol, 7-ethyl-
7-Ethyl-1H-indole-3-ethanol
7-Ethyltryptophol
7-Ethyl-3-indoleethanol
3-(2-Hydroxyethyl)-7-ethylindole
RAK 801
2-(7-Ethyl-1H-indol-3-yl)-ethanol
2-(7-Ethyl-1H-indol-3-yl)ethan-1-ol
Identifiers:
SMILES:
CCc1cccc2c(CCO)c[nH]c12
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
Key Properties
Melting Point
47-48 °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 | 189.26 g/mol | CAS Common Chemistry |
| 189.25799999999998 g/mol | RDKit | |
| 189.1153641 g/mol | RDKit | |
| 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 |
| LogP | 2.2650999999999994 | RDKit |
| Molar Refractivity | 58.46650000000003 | RDKit |
