Indole-5-carbonitrile, 3-(2-methylpropionyl)-
Basic information
- CAS
17380-21-1- Standard SMILES
CC(C)C(=O)c1c[nH]c2ccc(C#N)cc12- InChIKey
SQGKUEKDQMXGAI-UHFFFAOYSA-N- Molecular formula
- C13H12N2O
- Average molar mass
- 212.25 g/mol
- Monoisotopic mass
- 212.09496301
Names & identifiers
- Preferred name
- Indole-5-carbonitrile, 3-(2-methylpropionyl)-
- IUPAC
- 3-(2-methylpropanoyl)-1H-indole-5-carbonitrile
Names & synonyms
BRN 03972055-Cyano-3-indolyl isopropyl ketoneINDOLE-5-CARBONITRILE, 3-(2-METHYLPROPIONYL)-3-(2-Methylpropionyl)-5-indolecarbonitrile17380-21-1DTXSID201696635-22-06-00348 (Beilstein Handbook Reference)RefChem:349337DTXCID60921543-(2-methylpropanoyl)-1H-indole-5-carbonitrile
Database identifiers
- CAS
17380-21-1- PubChem CID
- 28506
- DTXSID
DTXSID20169663
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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