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1-Ethyl-2-Methyl-1H-Indole
CAS: 40876-94-6 | C11H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40876-94-6
Molecular Formula:
C11H13N
Molecular Mass:
159.23 g/mol
Names and Synonyms:
1-Ethyl-2-Methyl-1H-Indole
1H-Indole, 1-ethyl-2-methyl-
Indole, 1-ethyl-2-methyl-
1-Ethyl-2-methyl-1H-indole
1-Ethyl-2-methylindole
N-Ethyl-2-methylindole
Identifiers:
SMILES:
CCn1c(C)cc2ccccc21
InChI:
InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
Key Properties
Boiling Point
85-90 °C @ Press: 0.08 Torr
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.104799416 g/mol | RDKit | |
| Boiling Point | 85-90 °C @ Press: 0.08 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=C(N2CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMOWAIVXKJWQBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-2-methyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 2.969620000000001 | RDKit |
| Molar Refractivity | 52.34900000000003 | RDKit |
