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

C27H26N2O5S2 — CID 86654505

IUPAC[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=CC2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-20-13-15-24(16-14-20)36(32,33)34-26(18-21-8-5-6-9-21)25-19-22-10-7-17-28-27(22)29(25)35(30,31)23-11-3-2-4-12-23/h2-4,7,10-19,21H,5-6,8-9H2,1H3
InChIKeyZHIBYIOKYDBLQS-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.52
Rot. Bonds7

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

[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (PubChem CID 86654505) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
PubChem CID86654505
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=CC2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-20-13-15-24(16-14-20)36(32,33)34-26(18-21-8-5-6-9-21)25-19-22-10-7-17-28-27(22)29(25)35(30,31)23-11-3-2-4-12-23/h2-4,7,10-19,21H,5-6,8-9H2,1H3
InChIKeyZHIBYIOKYDBLQS-UHFFFAOYSA-N
XLogP5.52
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 87316440
[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654515
methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 86654496
[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
CID 89074268
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
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]-6-methoxypyrrolo[2,3-b]pyridine
CID 67229612
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine
CID 67229359
3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
CID 67229150
1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol
CID 53486944
(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
CID 124566474
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
CID 123439948

Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate (CID 86654505) is [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=CC2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
The InChIKey is ZHIBYIOKYDBLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-20-13-15-24(16-14-20)36(32,33)34-26(18-21-8-5-6-9-21)25-19-22-10-7-17-28-27(22)29(25)35(30,31)23-11-3-2-4-12-23/h2-4,7,10-19,21H,5-6,8-9H2,1H3.
What are the key properties of [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate?
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate has a molecular weight of 522.65 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86654505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).