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Molecule
Indole-6-Carboxylic Acid Methyl Ester
CAS: 50820-65-0 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50820-65-0
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
50820-65-0
SMILES
COC(=O)c1ccc2cc[nH]c2c1
InChI Key
AYYOZKHMSABVRP-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
Names and Synonyms
- Indole-6-Carboxylic Acid Methyl Ester Synonym
- 1H-Indole-6-carboxylic acid, methyl ester Synonym
- Methyl 6-indolecarboxylate Synonym
- Methyl 1H-indole-6-carboxylate Synonym
- 6-Methoxycarbonylindole Synonym
- Indole-6-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYYOZKHMSABVRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | Indole-6-carboxylic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 1.9545 | RDKit |
| Molar Refractivity | 49.63820000000002 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...
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.
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.
