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Molecule
4-Benzyloxyindole
CAS: 20289-26-3 · C15H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20289-26-3
- Molecular Formula
- C15H13NO
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
20289-26-3
SMILES
c1ccc(COc2cccc3[nH]ccc23)cc1
InChI Key
LJFVSIDBFJPKLD-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO/c1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14/h1-10,16H,11H2
Names and Synonyms
- 4-Benzyloxyindole Synonym
- 1H-Indole, 4-(phenylmethoxy)- Synonym
- Indole, 4-(benzyloxy)- Synonym
- 4-(Phenylmethoxy)-1H-indole Synonym
- 4-Benzyloxyindole Synonym
- 4-Benzyloxy-1H-indole Synonym
- NSC 92539 Synonym
- CC-1-33 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.27 g/mol | CAS Common Chemistry |
| 223.275 g/mol | RDKit | |
| 224.283 g/mol | chempirical lib | |
| Canonical SMILES | O(C1=CC=CC=2NC=CC12)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14/h1-10,16H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJFVSIDBFJPKLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | 4-Benzyloxyindole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.02 Ų | RDKit |
| LogP | 3.746900000000002 | RDKit |
| 3.7469 | RDKit | |
| Molar Refractivity | 69.07270000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 223.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 223.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO.
