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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
CID 139886765
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
CID 145477633
N-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 53486942
4-(4-methylphenyl)-1-pyrimidin-2-ylpiperidin-4-ol
CID 95811440
1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
CID 11120834
N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide
CID 91222500
6-[2-(4-methylphenyl)ethynyl]quinoline
CID 58362500
N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide
CID 87290528
(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
CID 124566474
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 45422859

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).