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1,1′-(1H-Indole-1,3-Diyl)Bis[Ethanone]
CAS: 17537-64-3 | C12H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17537-64-3
Molecular Formula:
C12H11NO2
Molecular Mass:
201.22 g/mol
Names and Synonyms:
1,1′-(1H-Indole-1,3-Diyl)Bis[Ethanone]
Ethanone, 1,1′-(1H-indole-1,3-diyl)bis-
Indole, 1,3-diacetyl-
1H-Indole, 1,3-diacetyl-
1,1′-(1H-Indole-1,3-diyl)bis[ethanone]
1,3-Diacetylindole
NSC 24940
NSC 47179
1-(3-Acetyl-1H-indol-1-yl)ethan-1-one
1-(1-Acetylindol-3-yl)ethanone
1,3-Diacetyl-1H-indole
1,1′-(1H-Indole-1,3-diyl)diethanone
Identifiers:
SMILES:
CC(=O)c1cn(C(C)=O)c2ccccc12
InChI:
InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3
Key Properties
Melting Point
88-89 °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
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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 |
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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 | 201.22 g/mol | CAS Common Chemistry |
| 201.225 g/mol | RDKit | |
| 201.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CN(C(=O)C)C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STUZJORZRZCLRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 1,1′-(1H-Indole-1,3-diyl)bis[ethanone] | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.07 Ų | RDKit |
| LogP | 2.5040000000000004 | RDKit |
| Molar Refractivity | 58.24300000000002 | RDKit |
