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Molecule
1-Methyl-2-Phenyl-1H-Indole-3-Carboxaldehyde
CAS: 1757-72-8 · C16H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1757-72-8
- Molecular Formula
- C16H13NO
- Molecular Mass
- 235.29 g/mol
Identifiers
CAS Registry Number
1757-72-8
SMILES
Cn1c(-c2ccccc2)c(C=O)c2ccccc21
InChI Key
YJOWMBICANYBLV-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO/c1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h2-11H,1H3
Names and Synonyms
- 1-Methyl-2-Phenyl-1H-Indole-3-Carboxaldehyde Synonym
- 1H-Indole-3-carboxaldehyde, 1-methyl-2-phenyl- Synonym
- Indole-3-carboxaldehyde, 1-methyl-2-phenyl- Synonym
- 1-Methyl-2-phenyl-1H-indole-3-carboxaldehyde Synonym
- 1-Methyl-2-phenylindole-3-carboxaldehyde Synonym
- 3-Formyl-1-methyl-2-phenylindole Synonym
- 1-Methyl-2-phenyl-3-formylindole Synonym
- 1-Methyl-2-phenylindole-3-carbaldehyde Synonym
- 1-Methyl-2-phenyl-1H-indole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.29 g/mol | CAS Common Chemistry |
| 235.28599999999997 g/mol | RDKit | |
| 235.286 g/mol | RDKit | |
| 236.294 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=2C=CC=CC2N(C1C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO/c1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJOWMBICANYBLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 1-Methyl-2-phenyl-1H-indole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 3.6578000000000026 | RDKit |
| 3.6578 | RDKit | |
| Molar Refractivity | 73.74250000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 235.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 235.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H13NO.
