1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine

C29H29FN2O5S2 — CID 67229030

IUPAC1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)c1ccc(C(=CC2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29FN2O5S2/c1-37-15-16-38(33,34)25-13-11-22(12-14-25)27(17-21-7-5-6-8-21)28-19-23-18-24(30)20-31-29(23)32(28)39(35,36)26-9-3-2-4-10-26/h2-4,9-14,17-21H,5-8,15-16H2,1H3
InChIKeyBOIGNYFCLUOREZ-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.45
Rot. Bonds9

About 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine (PubChem CID 67229030) has the molecular formula C29H29FN2O5S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine
PubChem CID67229030
Molecular FormulaC29H29FN2O5S2
Molecular Weight568.69 g/mol
Exact Mass568.15
IUPAC Name1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine
SMILESCOCCS(=O)(=O)c1ccc(C(=CC2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29FN2O5S2/c1-37-15-16-38(33,34)25-13-11-22(12-14-25)27(17-21-7-5-6-8-21)28-19-23-18-24(30)20-31-29(23)32(28)39(35,36)26-9-3-2-4-10-26/h2-4,9-14,17-21H,5-8,15-16H2,1H3
InChIKeyBOIGNYFCLUOREZ-UHFFFAOYSA-N
XLogP5.45
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine (CID 67229030) is 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine is COCCS(=O)(=O)c1ccc(C(=CC2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine?
The InChIKey is BOIGNYFCLUOREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5S2/c1-37-15-16-38(33,34)25-13-11-22(12-14-25)27(17-21-7-5-6-8-21)28-19-23-18-24(30)20-31-29(23)32(28)39(35,36)26-9-3-2-4-10-26/h2-4,9-14,17-21H,5-8,15-16H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine has a molecular weight of 568.69 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-[4-(2-methoxyethylsulfonyl)phenyl]ethenyl]-5-fluoropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67229030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).