Basic information
- Standard SMILES
COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(Cl)c(N)c(C(=O)O)c3)cc12- InChIKey
CCCOQEJVEVSCFY-UHFFFAOYSA-N- Molecular formula
- C28H22ClN3O5S
- Average molar mass
- 548 g/mol
- Monoisotopic mass
- 547.0968697
Names & identifiers
- Preferred name
- 2-amino-3-chloro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-benzoic acid
- IUPAC
- 2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid
Names & synonyms
SCHEMBL3569080CCCOQEJVEVSCFY-UHFFFAOYSA-N2-amino-3-chloro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-benzoic acid
Database identifiers
- PubChem CID
- 57731427
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 939
Related reactions
3 records
Compound notes
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