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Methyl 1H-Indole-2-Carboxylate
CAS: 1202-04-6 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1202-04-6
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
Methyl 1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, methyl ester
Indole-2-carboxylic acid, methyl ester
Methyl 2-indolecarboxylate
2-(Methoxycarbonyl)indole
Methyl 1H-indole-2-carboxylate
NSC 78006
Identifiers:
SMILES:
COC(=O)c1cc2ccccc2[nH]1
InChI:
InChI=1S/C10H9NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-6,11H,1H3
Key Properties
Melting Point
150.0-151.3 °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 |
| 175.187 g/mol | RDKit | |
| 175.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQPIEWBAWBFGOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.0-151.3 °C | CAS Common Chemistry |
| Name | Methyl 1H-indole-2-carboxylate | 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 |
| LogP | 1.9545 | RDKit |
| Molar Refractivity | 49.63820000000001 | RDKit |
