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Molecule
2-Methyl-1-Octyl-1H-Indole
CAS: 42951-39-3 · C17H25N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42951-39-3
- Molecular Formula
- C17H25N
- Molecular Mass
- 243.39 g/mol
Identifiers
CAS Registry Number
42951-39-3
SMILES
CCCCCCCCn1c(C)cc2ccccc21
InChI Key
MOVCYDNEZZZSLV-UHFFFAOYSA-N
InChI
InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3
Names and Synonyms
- 2-Methyl-1-Octyl-1H-Indole Synonym
- 1H-Indole, 2-methyl-1-octyl- Synonym
- 2-Methyl-1-octyl-1H-indole Synonym
- 2-Methyl-1-octylindole Synonym
- 2-Methyl-N-octylindole Synonym
- 2-Methyl-1-n-octylindole Synonym
- 1-Octyl-2-methylindole Synonym
- 1-n-Octyl-2-methylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.39 g/mol | CAS Common Chemistry |
| 243.39400000000003 g/mol | RDKit | |
| 243.394 g/mol | RDKit | |
| 244.402 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC2=C(C1)C=C(N2CCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOVCYDNEZZZSLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-octyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 5.3102200000000055 | RDKit |
| 5.3102 | RDKit | |
| 4.78 | chempirical lib | |
| Molar Refractivity | 80.05100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| Exact Mass | 243.19869979999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 243.39 g/mol. Edit any field — others recompute live.
