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1-Methyl-2-Phenyl-1H-Indole-3-Carboxaldehyde
CAS: 1757-72-8 | C16H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1757-72-8
Molecular Formula:
C16H13NO
Molecular Mass:
235.29 g/mol
Names and Synonyms:
1-Methyl-2-Phenyl-1H-Indole-3-Carboxaldehyde
1H-Indole-3-carboxaldehyde, 1-methyl-2-phenyl-
Indole-3-carboxaldehyde, 1-methyl-2-phenyl-
1-Methyl-2-phenyl-1H-indole-3-carboxaldehyde
1-Methyl-2-phenylindole-3-carboxaldehyde
3-Formyl-1-methyl-2-phenylindole
1-Methyl-2-phenyl-3-formylindole
1-Methyl-2-phenylindole-3-carbaldehyde
1-Methyl-2-phenyl-1H-indole-3-carbaldehyde
Identifiers:
SMILES:
Cn1c(-c2ccccc2)c(C=O)c2ccccc21
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
Key Properties
Melting Point
128 °C
CAS Common Chemistry
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 | 235.29 g/mol | CAS Common Chemistry |
| 235.28599999999997 g/mol | RDKit | |
| 235.099714036 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 73.74250000000004 | RDKit |
