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Molecule
3-Acetylindole
CAS: 703-80-0 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 703-80-0
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
703-80-0
SMILES
CC(=O)c1c[nH]c2ccccc12
InChI Key
VUIMBZIZZFSQEE-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
Names and Synonyms
- 3-Acetylindole Systematic Name
- Ethanone, 1-(1H-indol-3-yl)- Synonym
- Ketone, indol-3-yl methyl Synonym
- 1-(1H-Indol-3-yl)ethanone Synonym
- 3-Acetylindole Synonym
- 3-Acetyl-1H-indole Synonym
- 3-Indolyl methyl ketone Synonym
- NSC 47180 Synonym
- NSC 58084 Synonym
- 1-(1H-Indol-3-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 160.196 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CNC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUIMBZIZZFSQEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192.3 °C | CAS Common Chemistry |
| Name | 3-Acetylindole | 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 |
| 2.3705 | RDKit | |
| Molar Refractivity | 48.30320000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 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
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MW = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
