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Molecule
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
Identifiers
CAS Registry Number
37033-95-7
SMILES
CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChI Key
DCIFXYFKVKDOLL-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 5-(Phenylmethoxy)-1H-Indole-2-Carboxylate Common Name
- 1H-Indole-2-carboxylic acid, 5-(phenylmethoxy)-, ethyl ester Synonym
- Indole-2-carboxylic acid, 5-(benzyloxy)-, ethyl ester Synonym
- Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate Synonym
- 2-Carbethoxy-5-(benzyloxy)indole Synonym
- Ethyl 5-(benzyloxy)indole-2-carboxylate Synonym
- 5-(Benzyloxy)-2-carbethoxyindole Synonym
- Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate Synonym
- 5-(Benzyloxy)indole-2-carboxylic acid ethyl ester Synonym
- NSC 30931 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.33799999999997 g/mol | RDKit | |
| 295.338 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 |
| 47.56 Ų | chempirical lib | |
| LogP | 3.923600000000002 | RDKit |
| 3.9236 | RDKit | |
| Molar Refractivity | 85.02920000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 295.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 295.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H17NO3.
