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Molecule
5-(Phenylmethoxy)-1H-Indole-3-Carboxaldehyde
CAS: 6953-22-6 · C16H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6953-22-6
- Molecular Formula
- C16H13NO2
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
6953-22-6
SMILES
O=Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChI Key
DJGNUBADRQIDNQ-UHFFFAOYSA-N
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
Names and Synonyms
- 5-(Phenylmethoxy)-1H-Indole-3-Carboxaldehyde Systematic Name
- 1H-Indole-3-carboxaldehyde, 5-(phenylmethoxy)- Synonym
- Indole-3-carboxaldehyde, 5-(benzyloxy)- Synonym
- 5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde Synonym
- 5-Benzyloxy-3-formylindole Synonym
- 5-Benzyloxy-3-indolecarboxaldehyde Synonym
- NSC 71049 Synonym
- 5-Benzyloxy-1H-indole-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.28499999999997 g/mol | RDKit | |
| 251.285 g/mol | RDKit | |
| 252.293 g/mol | chempirical lib | |
| 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 |
| 38.3 Ų | chempirical lib | |
| LogP | 3.559400000000002 | RDKit |
| 3.5594 | RDKit | |
| Molar Refractivity | 74.46020000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 251.094628656 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.
External Resources
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MW = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H13NO2.
