3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C26H24N4O3S — CID 118190125

IUPAC3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2c(C)c(-c3cccc(C#N)c3)c3c(N4CCOCC4)ccnc32)cc1
InChIInChI=1S/C26H24N4O3S/c1-18-6-8-22(9-7-18)34(31,32)30-19(2)24(21-5-3-4-20(16-21)17-27)25-23(10-11-28-26(25)30)29-12-14-33-15-13-29/h3-11,16H,12-15H2,1-2H3
InChIKeyXBMHYGMQLPMUGW-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.27
Rot. Bonds4

About 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 118190125) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID118190125
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2c(C)c(-c3cccc(C#N)c3)c3c(N4CCOCC4)ccnc32)cc1
InChIInChI=1S/C26H24N4O3S/c1-18-6-8-22(9-7-18)34(31,32)30-19(2)24(21-5-3-4-20(16-21)17-27)25-23(10-11-28-26(25)30)29-12-14-33-15-13-29/h3-11,16H,12-15H2,1-2H3
InChIKeyXBMHYGMQLPMUGW-UHFFFAOYSA-N
XLogP4.27
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 118190125) is 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cc1ccc(S(=O)(=O)n2c(C)c(-c3cccc(C#N)c3)c3c(N4CCOCC4)ccnc32)cc1.
What is the InChIKey of 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is XBMHYGMQLPMUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-18-6-8-22(9-7-18)34(31,32)30-19(2)24(21-5-3-4-20(16-21)17-27)25-23(10-11-28-26(25)30)29-12-14-33-15-13-29/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 472.57 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 118190125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).