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2-Methyl-1-Octyl-1H-Indole
CAS: 42951-39-3 | C17H25N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42951-39-3
Molecular Formula:
C17H25N
Molecular Mass:
243.39 g/mol
Names and Synonyms:
2-Methyl-1-Octyl-1H-Indole
1H-Indole, 2-methyl-1-octyl-
2-Methyl-1-octyl-1H-indole
2-Methyl-1-octylindole
2-Methyl-N-octylindole
2-Methyl-1-n-octylindole
1-Octyl-2-methylindole
1-n-Octyl-2-methylindole
Identifiers:
SMILES:
CCCCCCCCn1c(C)cc2ccccc21
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
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 | 243.39 g/mol | CAS Common Chemistry |
| 243.39400000000003 g/mol | RDKit | |
| 243.19869979999999 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 80.05100000000006 | RDKit |
