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5-Methoxyindole-3-Carboxaldehyde
CAS: 10601-19-1 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10601-19-1
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
5-Methoxyindole-3-Carboxaldehyde
1H-Indole-3-carboxaldehyde, 5-methoxy-
Indole-3-carboxaldehyde, 5-methoxy-
5-Methoxy-1H-indole-3-carboxaldehyde
5-Methoxyindole-3-carboxaldehyde
5-Methoxy-3-indolealdehyde
3-Formyl-5-methoxyindole
NSC 521754
3-Formyl-5-methoxy-1H-indole
5-Methoxy-1H-indole-3-carbaldehyde
Identifiers:
SMILES:
COc1ccc2[nH]cc(C=O)c2c1
InChI:
InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
Key Properties
Melting Point
178 °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 | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.063328528 g/mol | RDKit | |
| 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 |
| LogP | 1.9889999999999999 | RDKit |
| Molar Refractivity | 50.23820000000001 | RDKit |
