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Molecule
6-(Phenylmethoxy)-1H-Indole
CAS: 15903-94-3 · C15H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15903-94-3
- Molecular Formula
- C15H13NO
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
15903-94-3
SMILES
c1ccc(COc2ccc3cc[nH]c3c2)cc1
InChI Key
FPMICYBCFBLGOZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h1-10,16H,11H2
Names and Synonyms
- 6-(Phenylmethoxy)-1H-Indole Synonym
- 1H-Indole, 6-(phenylmethoxy)- Synonym
- Indole, 6-(benzyloxy)- Synonym
- 6-(Phenylmethoxy)-1H-indole Synonym
- 6-(Benzyloxy)indole Synonym
- 6-(Benzyloxy)-1H-indole Synonym
- NSC 92538 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=2C=CNC2C1)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h1-10,16H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FPMICYBCFBLGOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | 6-(Phenylmethoxy)-1H-indole | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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.
