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Molecule
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
Identifiers
CAS Registry Number
1006-94-6
SMILES
COc1ccc2[nH]ccc2c1
InChI Key
DWAQDRSOVMLGRQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
Names and Synonyms
- 5-Methoxyindole Systematic Name
- 1H-Indole, 5-methoxy- Synonym
- Indole, 5-methoxy- Synonym
- 5-Methoxy-1H-indole Synonym
- 5-Methoxyindole Synonym
- Femedol Synonym
- NSC 521752 Synonym
- Indol-5-yl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 148.185 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
