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Molecule
1-Ethyl-2-Phenyl-1H-Indole
CAS: 13228-39-2 · C16H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13228-39-2
- Molecular Formula
- C16H15N
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
13228-39-2
SMILES
CCn1c(-c2ccccc2)cc2ccccc21
InChI Key
RAKSXVONTIQCGY-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3
Names and Synonyms
- 1-Ethyl-2-Phenyl-1H-Indole Systematic Name
- 1H-Indole, 1-ethyl-2-phenyl- Synonym
- Indole, 1-ethyl-2-phenyl- Synonym
- 1-Ethyl-2-phenyl-1H-indole Synonym
- 1-Ethyl-2-phenylindole Synonym
- N-Ethyl-2-phenylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.303 g/mol | RDKit | |
| 222.311 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC(=CC1)C2=CC=3C=CC=CC3N2CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAKSXVONTIQCGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-84.5 °C | CAS Common Chemistry |
| Name | 1-Ethyl-2-phenyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 4.328200000000003 | RDKit |
| 4.3282 | RDKit | |
| Molar Refractivity | 73.04800000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 221.12044948 g/mol | RDKit |
| Boiling Point | 207-209 °C @ 19 Torr | CAS Common Chemistry |
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 = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15N.
