1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol

C26H22N2O3S — CID 53486944

IUPAC1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(C#Cc3ccc(C4(O)CCC4)cc3)cc3cccnc32)cc1
InChIInChI=1S/C26H22N2O3S/c1-19-5-13-24(14-6-19)32(30,31)28-23(18-21-4-2-17-27-25(21)28)12-9-20-7-10-22(11-8-20)26(29)15-3-16-26/h2,4-8,10-11,13-14,17-18,29H,3,15-16H2,1H3
InChIKeyLKGUTLQMVHQMEG-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.35
Rot. Bonds3

About 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol

1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol (PubChem CID 53486944) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol
PubChem CID53486944
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(C#Cc3ccc(C4(O)CCC4)cc3)cc3cccnc32)cc1
InChIInChI=1S/C26H22N2O3S/c1-19-5-13-24(14-6-19)32(30,31)28-23(18-21-4-2-17-27-25(21)28)12-9-20-7-10-22(11-8-20)26(29)15-3-16-26/h2,4-8,10-11,13-14,17-18,29H,3,15-16H2,1H3
InChIKeyLKGUTLQMVHQMEG-UHFFFAOYSA-N
XLogP4.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol?
The IUPAC name of 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol (CID 53486944) is 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(C#Cc3ccc(C4(O)CCC4)cc3)cc3cccnc32)cc1.
What is the InChIKey of 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol?
The InChIKey is LKGUTLQMVHQMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-19-5-13-24(14-6-19)32(30,31)28-23(18-21-4-2-17-27-25(21)28)12-9-20-7-10-22(11-8-20)26(29)15-3-16-26/h2,4-8,10-11,13-14,17-18,29H,3,15-16H2,1H3.
What are the key properties of 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol?
1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol has a molecular weight of 442.54 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53486944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).