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5-Methoxy-1H-Indole-3-Carboxylic Acid
CAS: 10242-01-0 | C10H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10242-01-0
Molecular Formula:
C10H9NO3
Molecular Mass:
191.19 g/mol
Names and Synonyms:
5-Methoxy-1H-Indole-3-Carboxylic Acid
1H-Indole-3-carboxylic acid, 5-methoxy-
Indole-3-carboxylic acid, 5-methoxy-
Indolo-3-carboxylic acid, 5-methoxy-
5-Methoxy-1H-indole-3-carboxylic acid
5-Methoxyindole-3-carboxylic acid
NSC 88877
Identifiers:
SMILES:
COc1ccc2[nH]cc(C(=O)O)c2c1
InChI:
InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
Key Properties
Melting Point
172-175 °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 | 191.19 g/mol | CAS Common Chemistry |
| 191.18599999999998 g/mol | RDKit | |
| 191.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC(OC)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RVVSEZGJCOAUED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-175 °C | CAS Common Chemistry |
| Name | 5-Methoxy-1H-indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32000000000001 Ų | RDKit |
| LogP | 1.8746999999999998 | RDKit |
| Molar Refractivity | 51.81000000000002 | RDKit |
