Basic information
- Standard SMILES
CC(C)CCn1cc(-c2ccc(C#N)cc2)c2ccc([N+](=O)[O-])cc21- InChIKey
AURNVWIXSFCPNJ-UHFFFAOYSA-N- Molecular formula
- C20H19N3O2
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.14772686
Names & identifiers
- Preferred name
- 4-[1-(3-Methyl-butyl)-6-nitro-1H-indol-3-yl]-benzonitrile
- IUPAC
- 4-[1-(3-methylbutyl)-6-nitroindol-3-yl]benzonitrile
Names & synonyms
SCHEMBL1629432AURNVWIXSFCPNJ-UHFFFAOYSA-N4-[1-(3-Methyl-butyl)-6-nitro-1H-indol-3-yl]-benzonitrile
Database identifiers
- PubChem CID
- 57442190
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 513
Related reactions
2 records
Compound notes
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