Back to Search
Molecule
1-Methyl-2-Phenylindole
CAS: 3558-24-5 · C15H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3558-24-5
- Molecular Formula
- C15H13N
- Molecular Mass
- 207.28 g/mol
Identifiers
CAS Registry Number
3558-24-5
SMILES
Cn1c(-c2ccccc2)cc2ccccc21
InChI Key
SFWZZSXCWQTORH-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3
Names and Synonyms
- 1-Methyl-2-Phenylindole Synonym
- 1H-Indole, 1-methyl-2-phenyl- Synonym
- Indole, 1-methyl-2-phenyl- Synonym
- 1-Methyl-2-phenyl-1H-indole Synonym
- 1-Methyl-2-phenylindole Synonym
- 2-Phenyl-N-methylindole Synonym
- N-Methyl-2-phenylindole Synonym
- NSC 63793 Synonym
- 2-Phenyl-1-methylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.28 g/mol | CAS Common Chemistry |
| 207.27599999999998 g/mol | RDKit | |
| 207.276 g/mol | RDKit | |
| 208.284 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC(=CC1)C2=CC=3C=CC=CC3N2C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SFWZZSXCWQTORH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | 1-Methyl-2-phenylindole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 3.8453000000000026 | RDKit |
| 3.8453 | RDKit | |
| Molar Refractivity | 68.35500000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 207.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 207.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13N.
