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Molecule
1-Ethyl-2-Methyl-1H-Indole
CAS: 40876-94-6 · C11H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40876-94-6
- Molecular Formula
- C11H13N
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
40876-94-6
SMILES
CCn1c(C)cc2ccccc21
InChI Key
XMOWAIVXKJWQBJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
Names and Synonyms
- 1-Ethyl-2-Methyl-1H-Indole Systematic Name
- 1H-Indole, 1-ethyl-2-methyl- Synonym
- Indole, 1-ethyl-2-methyl- Synonym
- 1-Ethyl-2-methyl-1H-indole Synonym
- 1-Ethyl-2-methylindole Synonym
- N-Ethyl-2-methylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.232 g/mol | RDKit | |
| 160.24 g/mol | chempirical lib | |
| 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 |
| 0 | 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 |
| 2.9696 | RDKit | |
| Molar Refractivity | 52.34900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 159.104799416 g/mol | RDKit |
| Boiling Point | 85-90 °C @ 0.08 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 = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N.
