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5-Methoxyindole
CAS: 1006-94-6 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1006-94-6
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
5-Methoxyindole
1H-Indole, 5-methoxy-
Indole, 5-methoxy-
5-Methoxy-1H-indole
5-Methoxyindole
Femedol
NSC 521752
Indol-5-yl methyl ether
Identifiers:
SMILES:
COc1ccc2[nH]ccc2c1
InChI:
InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
Key Properties
Boiling Point
176-178 °C
CAS Common Chemistry
Melting Point
56-58 °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 | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Boiling Point | 176-178 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=2NC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWAQDRSOVMLGRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-58 °C | CAS Common Chemistry |
| Name | 5-Methoxyindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.02 Ų | RDKit |
| LogP | 2.1765 | RDKit |
| Molar Refractivity | 44.850700000000025 | RDKit |
