12-epi-Fischerindole I isonitrile
Basic information
- Standard SMILES
[C-]#[N+]C1=C2c3c([nH]c4ccccc34)C(C)(C)[C@H]2C[C@@H](Cl)[C@@]1(C)C=C- InChIKey
ZVBCZYGMKQOJFW-QDUSTFBWSA-N- Molecular formula
- C21H21ClN2
- Average molar mass
- 336.9 g/mol
- Monoisotopic mass
- 336.1393264
Overview
12-epi-Fischerindole I isonitrile is a member of indoles.
Names & identifiers
- Preferred name
- 12-epi-Fischerindole I isonitrile
- IUPAC
- (6aR,8R,9S)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole
Names & synonyms
12-epi-Fischerindole I isonitrile(6aR,8R,9S)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole(6aR,8R,9S)-8-chloro-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno(2,1-b)indole(6aR,8R,9S)-8-chloro-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indole(6aR,8R,9S)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno(2,1-b)indoleRefChem:78181CHEBI:202147DTXSID701334312(6aR,8R,9S,10aP)-8-Chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indole
Database identifiers
- PubChem CID
- 11624200
- DTXSID
DTXSID701334312- ChEBI
CHEBI:202147- Nikkaji
- J627.481A
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 654
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Related reactions
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Compound notes
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