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1-(1H-Indol-5-Yl)Ethanone
CAS: 53330-94-2 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53330-94-2
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
1-(1H-Indol-5-Yl)Ethanone
Ethanone, 1-(1H-indol-5-yl)-
Ketone, indol-5-yl methyl
1-(1H-Indol-5-yl)ethanone
5-Acetylindole
5-Acetyl-1H-indole
1-(1H-Indol-5-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc2[nH]ccc2c1
InChI:
InChI=1S/C10H9NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-6,11H,1H3
Key Properties
Melting Point
94-95 °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 | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 159.068413908 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=2NC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOFIUEUUROFVMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 1-(1H-Indol-5-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.3705000000000007 | RDKit |
| Molar Refractivity | 48.303200000000025 | RDKit |
