Basic information
- CAS
14003-17-9- Standard SMILES
CCOC(=O)C(C#N)C1(C(C#N)C(=O)OCC)C(=O)Nc2ccccc21- InChIKey
XIXQWNIRYBMCLK-UHFFFAOYSA-N- Molecular formula
- C18H17N3O5
- Average molar mass
- 355.3 g/mol
- Monoisotopic mass
- 355.11682065
Names & identifiers
- Preferred name
- ethyl 2-cyano-2-[3-(1-cyano-2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
- IUPAC
- ethyl 2-cyano-2-[3-(1-cyano-2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
- English name
- ethyl 2-cyano-2-[3-(cyano-ethoxycarbonyl-methyl)-2-oxo-1H-indol-3-yl]a cetate
- Molecular formula
- C18H17N3O5
- Molecular weight
- 355.35
Names & synonyms
14003-17-9NSC 406112ethyl 2-cyano-2-[3-(1-cyano-2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetateNSC406112DTXSID20324250NSC-406112ethyl 2-cyano-2-[3-(cyano-ethoxycarbonyl-methyl)-2-oxo-1H-indol-3-yl]a cetateDiethyl 2,2'-(2-oxo-2,3-dihydro-1H-indole-3,3-diyl)bis(cyanoacetate)
Database identifiers
- CAS
14003-17-9- PubChem CID
- 347441
- DTXSID
DTXSID20324250
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 647
Physicochemical properties
- Boiling point
- 604.65 · 604.650±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.729 · 6.729±0.20(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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