1-benzenesulfonyl-2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-ol

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Basic information

Standard SMILES: CS(=O)(=O)c1ccc(C(=CC2CCCC2)c2cc3cc(O)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIKey: SNDOSUBQJNNAJD-UHFFFAOYSA-N
Molecular formula: C27H26N2O5S2
Average molar mass: 522.6 g/mol
Monoisotopic mass: 522.12831428

Names & identifiers

Preferred name: 1-benzenesulfonyl-2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-ol
IUPAC: 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol

Names & synonyms

SCHEMBL1960924SNDOSUBQJNNAJD-UHFFFAOYSA-N1-benzenesulfonyl-2-[2-cyclopentyl-1-(4-methanesulfonyl-phenyl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-ol

Database identifiers

PubChem CID: 67228596

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 123 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 36
Formal charge: 0
Complexity: 996

Related reactions

14 records

New reaction record

HRID 146115As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 158769As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 162688As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 185106As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 302144As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 305868As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1515631As productuspto-grants-2012_07

HRID 1515632As reactantuspto-grants-2012_07

Compound notes

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