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Molecule
5-Benzyloxyindole
CAS: 1215-59-4 · C15H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1215-59-4
- Molecular Formula
- C15H13NO
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
1215-59-4
SMILES
c1ccc(COc2ccc3[nH]ccc3c2)cc1
InChI Key
JCQLPDZCNSVBMS-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2
Names and Synonyms
- 5-Benzyloxyindole Systematic Name
- 1H-Indole, 5-(phenylmethoxy)- Synonym
- Indole, 5-(benzyloxy)- Synonym
- 5-(Phenylmethoxy)-1H-indole Synonym
- 5-Benzyloxyindole Synonym
- 5-(Phenylmethoxy)indole Synonym
- 5-(Benzyloxy)-1H-indole Synonym
- Benzyl 1H-indol-5-yl ether Synonym
- NSC 62895 Synonym
- CC-1-17 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(C=1C=CC=2NC=CC2C1)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCQLPDZCNSVBMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 5-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 | 69.07270000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 223.099714036 g/mol | RDKit |
| Boiling Point | 200-210 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 223.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO.
