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5-(Phenylmethoxy)-1H-Indole-3-Carboxaldehyde
CAS: 6953-22-6 | C16H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6953-22-6
Molecular Formula:
C16H13NO2
Molecular Mass:
251.28 g/mol
Names and Synonyms:
5-(Phenylmethoxy)-1H-Indole-3-Carboxaldehyde
1H-Indole-3-carboxaldehyde, 5-(phenylmethoxy)-
Indole-3-carboxaldehyde, 5-(benzyloxy)-
5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde
5-Benzyloxy-3-formylindole
5-Benzyloxy-3-indolecarboxaldehyde
NSC 71049
5-Benzyloxy-1H-indole-3-carboxaldehyde
Identifiers:
SMILES:
O=Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChI:
InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2
Key Properties
Melting Point
240-241 °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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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 | 251.28 g/mol | CAS Common Chemistry |
| 251.28499999999997 g/mol | RDKit | |
| 251.094628656 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CNC=2C=CC(OCC=3C=CC=CC3)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DJGNUBADRQIDNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-241 °C | CAS Common Chemistry |
| Name | 5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| LogP | 3.559400000000002 | RDKit |
| Molar Refractivity | 74.46020000000004 | RDKit |
