[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate

C29H30N2O6S3 — CID 87316440

IUPAC[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
SMILESCCS(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H30N2O6S3/c1-3-38(32)24-18-23-19-27(31(29(23)30-20-24)39(33,34)25-11-5-4-6-12-25)28(17-22-9-7-8-10-22)37-40(35,36)26-15-13-21(2)14-16-26/h4-6,11-20,22H,3,7-10H2,1-2H3/b28-17-
InChIKeyRIMZGPZKJQFMCF-QRQIAZFYSA-N
MW598.77 g/mol
LogP5.65
Rot. Bonds9

About [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate

[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (PubChem CID 87316440) has the molecular formula C29H30N2O6S3 and a molecular weight of 598.77 g/mol. Its IUPAC name is [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
PubChem CID87316440
Molecular FormulaC29H30N2O6S3
Molecular Weight598.77 g/mol
Exact Mass598.13
IUPAC Name[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
SMILESCCS(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H30N2O6S3/c1-3-38(32)24-18-23-19-27(31(29(23)30-20-24)39(33,34)25-11-5-4-6-12-25)28(17-22-9-7-8-10-22)37-40(35,36)26-15-13-21(2)14-16-26/h4-6,11-20,22H,3,7-10H2,1-2H3/b28-17-
InChIKeyRIMZGPZKJQFMCF-QRQIAZFYSA-N
XLogP5.65
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654515
[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
CID 89074268
methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 86654496
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine
CID 67229359
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine
CID 67228127
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-6-methoxypyrrolo[2,3-b]pyridine
CID 67229612
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 71299156
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705
2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one
CID 57259247

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (CID 87316440) is [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is CCS(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The InChIKey is RIMZGPZKJQFMCF-QRQIAZFYSA-N. The full InChI is InChI=1S/C29H30N2O6S3/c1-3-38(32)24-18-23-19-27(31(29(23)30-20-24)39(33,34)25-11-5-4-6-12-25)28(17-22-9-7-8-10-22)37-40(35,36)26-15-13-21(2)14-16-26/h4-6,11-20,22H,3,7-10H2,1-2H3/b28-17-.
What are the key properties of [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate has a molecular weight of 598.77 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87316440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).