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Ethyl 5-(Phenylmethoxy)-1H-Indole-2-Carboxylate
CAS: 37033-95-7 | C18H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37033-95-7
Molecular Formula:
C18H17NO3
Molecular Mass:
295.34 g/mol
Names and Synonyms:
Ethyl 5-(Phenylmethoxy)-1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, 5-(phenylmethoxy)-, ethyl ester
Indole-2-carboxylic acid, 5-(benzyloxy)-, ethyl ester
Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate
2-Carbethoxy-5-(benzyloxy)indole
Ethyl 5-(benzyloxy)indole-2-carboxylate
5-(Benzyloxy)-2-carbethoxyindole
Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
5-(Benzyloxy)indole-2-carboxylic acid ethyl ester
NSC 30931
Identifiers:
SMILES:
CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChI:
InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
Key Properties
Melting Point
162-164 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 295.34 g/mol | CAS Common Chemistry |
| 295.33799999999997 g/mol | RDKit | |
| 295.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=C(OCC=3C=CC=CC3)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCIFXYFKVKDOLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-164 °C | CAS Common Chemistry |
| Name | Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.32 Ų | RDKit |
| LogP | 3.923600000000002 | RDKit |
| Molar Refractivity | 85.02920000000005 | RDKit |
