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Molecule
1,1′-(1H-Indole-1,3-Diyl)Bis[Ethanone]
CAS: 17537-64-3 · C12H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17537-64-3
- Molecular Formula
- C12H11NO2
- Molecular Mass
- 201.22 g/mol
Identifiers
CAS Registry Number
17537-64-3
SMILES
CC(=O)c1cn(C(C)=O)c2ccccc12
InChI Key
STUZJORZRZCLRI-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-(1H-Indole-1,3-Diyl)Bis[Ethanone] Synonym
- Ethanone, 1,1′-(1H-indole-1,3-diyl)bis- Synonym
- Indole, 1,3-diacetyl- Synonym
- 1H-Indole, 1,3-diacetyl- Synonym
- 1,1′-(1H-Indole-1,3-diyl)bis[ethanone] Synonym
- 1,3-Diacetylindole Synonym
- NSC 24940 Synonym
- NSC 47179 Synonym
- 1-(3-Acetyl-1H-indol-1-yl)ethan-1-one Synonym
- 1-(1-Acetylindol-3-yl)ethanone Synonym
- 1,3-Diacetyl-1H-indole Synonym
- 1,1′-(1H-Indole-1,3-diyl)diethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.22 g/mol | CAS Common Chemistry |
| 201.225 g/mol | RDKit | |
| 202.233 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.504 | RDKit | |
| Molar Refractivity | 58.24300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 201.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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.
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MW = 201.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO2.
