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Molecule
1-[4-(1H-Indol-3-Yl)-1(4H)-Pyridinyl]Ethanone
CAS: 34981-12-9 · C15H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34981-12-9
- Molecular Formula
- C15H14N2O
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
34981-12-9
SMILES
CC(=O)N1C=CC(c2c[nH]c3ccccc23)C=C1
InChI Key
UQUYUXAIENZBMB-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-10,12,16H,1H3
Names and Synonyms
- 1-[4-(1H-Indol-3-Yl)-1(4H)-Pyridinyl]Ethanone Synonym
- Ethanone, 1-[4-(1H-indol-3-yl)-1(4H)-pyridinyl]- Synonym
- Pyridine, 1-acetyl-1,4-dihydro-4-(1H-indol-3-yl)- Synonym
- Pyridine, 1-acetyl-1,4-dihydro-4-indol-3-yl- Synonym
- 1-[4-(1H-Indol-3-yl)-1(4H)-pyridinyl]ethanone Synonym
- 1-[4-(1H-Indol-3-yl)-4H-pyridin-1-yl]ethanone Synonym
- 1-[4-(1H-Indol-3-yl)pyridin-1(4H)-yl]ethan-1-one Synonym
- 1-[4-(1H-Indol-3-yl)-1,4-dihydropyridin-1-yl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 239.298 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1C=CC(C=C1)C2=CNC=3C=CC=CC32)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-10,12,16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQUYUXAIENZBMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 1-[4-(1H-Indol-3-yl)-1(4H)-pyridinyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.1 Ų | RDKit |
| LogP | 3.141000000000002 | RDKit |
| 3.141 | RDKit | |
| Molar Refractivity | 71.83970000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| Exact Mass | 238.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 238.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14N2O.
