Basic information
- Standard SMILES
COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(N=C=O)c(C(=O)N(C)C)c3)cc12- InChIKey
KJJBKLJDUZXJOE-UHFFFAOYSA-N- Molecular formula
- C31H25FN4O5S
- Average molar mass
- 584.6 g/mol
- Monoisotopic mass
- 584.15296925
Names & identifiers
- Preferred name
- 3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
- IUPAC
- 3-fluoro-2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Names & synonyms
SCHEMBL3573801KJJBKLJDUZXJOE-UHFFFAOYSA-N3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
Database identifiers
- PubChem CID
- 57731460
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
4 records
Compound notes
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