Welwitindolinone A isonitrile

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Basic information

CAS: 159934-03-9
Standard SMILES: [C-]#[N+]C1=C2[C@H](C[C@@H](Cl)[C@@]1(C)C=C)C(C)(C)[C@@]21C(=O)Nc2ccccc21
InChIKey: XLRFBPJWPHKLJV-OKKVMHGVSA-N
Molecular formula: C21H21ClN2O
Average molar mass: 352.9 g/mol
Monoisotopic mass: 352.134241

Overview

Welwitindolinone A isonitrile is a member of indoles.

Names & identifiers

Preferred name: Welwitindolinone A isonitrile
IUPAC: (3S,3'S,4'R,6'R)-4'-chloro-3'-ethenyl-2'-isocyano-3',7',7'-trimethylspiro[1H-indole-3,8'-bicyclo[4.2.0]oct-1-ene]-2-one

Names & synonyms

Welwitindolinone A isonitrileDTXSID501046173159934-03-9(3S,3'S,4'R,6'R)-4'-chloro-3'-ethenyl-2'-isocyano-3',7',7'-trimethylspiro[1H-indole-3,8'-bicyclo[4.2.0]oct-1-ene]-2-one(3S,3'S,4'R,6'R)-4'-chloro-3'-ethenyl-2'-isocyano-3',7',7'-trimethylspiro(1H-indole-3,8'-bicyclo(4.2.0)oct-1-ene)-2-oneRefChem:934196DTXCID701528042(1R,3R,4S,7S)-3-chloro-5-isocyano-4,8,8-trimethyl-4-vinylspiro(bicyclo(4.2.0)octane-7,3'-indolin)-5-en-2'-onewelwitindolinone ASCHEMBL29884360CHEBI:213797

Database identifiers

CAS: 159934-03-9
PubChem CID: 11501239
DTXSID: DTXSID501046173
ChEBI: CHEBI:213797
Nikkaji: J2.026.054H

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 33.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 25
Formal charge: 0
Complexity: 744

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Compound notes

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