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1-Ethyl-2-Phenyl-1H-Indole
CAS: 13228-39-2 | C16H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13228-39-2
Molecular Formula:
C16H15N
Molecular Mass:
221.30 g/mol
Names and Synonyms:
1-Ethyl-2-Phenyl-1H-Indole
1H-Indole, 1-ethyl-2-phenyl-
Indole, 1-ethyl-2-phenyl-
1-Ethyl-2-phenyl-1H-indole
1-Ethyl-2-phenylindole
N-Ethyl-2-phenylindole
Identifiers:
SMILES:
CCn1c(-c2ccccc2)cc2ccccc21
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
Key Properties
Boiling Point
207-209 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
84-84.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.303 g/mol | RDKit | |
| 221.12044948 g/mol | RDKit | |
| Boiling Point | 207-209 °C @ Press: 19 Torr | CAS Common Chemistry |
| 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 |
| 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 |
| Molar Refractivity | 73.04800000000004 | RDKit |
