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Molecule
2,3,3,5-Tetramethyl-3H-Indole
CAS: 25981-82-2 · C12H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25981-82-2
- Molecular Formula
- C12H15N
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
25981-82-2
SMILES
CC1=Nc2ccc(C)cc2C1(C)C
InChI Key
RQVAPBRSUHSDGP-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-8-5-6-11-10(7-8)12(3,4)9(2)13-11/h5-7H,1-4H3
Names and Synonyms
- 2,3,3,5-Tetramethyl-3H-Indole Synonym
- 3H-Indole, 2,3,3,5-tetramethyl- Synonym
- 2,3,3,5-Tetramethyl-3H-indole Synonym
- 2,3,3,5-Tetramethylindolenine Synonym
- 2,3,3,5-Tetramethylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25899999999996 g/mol | RDKit | |
| 173.259 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC(=CC2C(C1C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-8-5-6-11-10(7-8)12(3,4)9(2)13-11/h5-7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQVAPBRSUHSDGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,3,5-Tetramethyl-3H-indole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.3786200000000024 | RDKit |
| 3.3786 | RDKit | |
| Molar Refractivity | 56.97400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 173.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 173.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N.
