1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol

C27H26N2O5S2 — CID 67228595

IUPAC1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(O)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-35(31,32)23-13-11-20(12-14-23)25(15-19-7-5-6-8-19)26-17-21-16-22(30)18-28-27(21)29(26)36(33,34)24-9-3-2-4-10-24/h2-4,9-19,30H,5-8H2,1H3/b25-15+
InChIKeySNDOSUBQJNNAJD-MFKUBSTISA-N
MW522.65 g/mol
LogP5.00
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol

1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol (PubChem CID 67228595) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
PubChem CID67228595
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(O)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-35(31,32)23-13-11-20(12-14-23)25(15-19-7-5-6-8-19)26-17-21-16-22(30)18-28-27(21)29(26)36(33,34)24-9-3-2-4-10-24/h2-4,9-19,30H,5-8H2,1H3/b25-15+
InChIKeySNDOSUBQJNNAJD-MFKUBSTISA-N
XLogP5.00
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol?
The IUPAC name of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol (CID 67228595) is 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(O)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol?
The InChIKey is SNDOSUBQJNNAJD-MFKUBSTISA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-35(31,32)23-13-11-20(12-14-23)25(15-19-7-5-6-8-19)26-17-21-16-22(30)18-28-27(21)29(26)36(33,34)24-9-3-2-4-10-24/h2-4,9-19,30H,5-8H2,1H3/b25-15+.
What are the key properties of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol?
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol has a molecular weight of 522.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol is sourced from PubChem (CID 67228595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).