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Molecule
5-Methoxyindole-3-Carboxaldehyde
CAS: 10601-19-1 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10601-19-1
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
10601-19-1
SMILES
COc1ccc2[nH]cc(C=O)c2c1
InChI Key
TUWARWGEOHQXCO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
Names and Synonyms
- 5-Methoxyindole-3-Carboxaldehyde Synonym
- 1H-Indole-3-carboxaldehyde, 5-methoxy- Synonym
- Indole-3-carboxaldehyde, 5-methoxy- Synonym
- 5-Methoxy-1H-indole-3-carboxaldehyde Synonym
- 5-Methoxyindole-3-carboxaldehyde Synonym
- 5-Methoxy-3-indolealdehyde Synonym
- 3-Formyl-5-methoxyindole Synonym
- NSC 521754 Synonym
- 3-Formyl-5-methoxy-1H-indole Synonym
- 5-Methoxy-1H-indole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CNC=2C=CC(OC)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUWARWGEOHQXCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 5-Methoxyindole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 1.9889999999999999 | RDKit |
| 1.989 | RDKit | |
| Molar Refractivity | 50.23820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
