3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C26H24N4O4S — CID 118190143

IUPAC3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3c(N4CCOCC4)c(CO)cnc32)cc1
InChIInChI=1S/C26H24N4O4S/c1-18-5-7-22(8-6-18)35(32,33)30-16-23(20-4-2-3-19(13-20)14-27)24-25(29-9-11-34-12-10-29)21(17-31)15-28-26(24)30/h2-8,13,15-16,31H,9-12,17H2,1H3
InChIKeyVLGINGIUWKCKER-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.45
Rot. Bonds5

About 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 118190143) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID118190143
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3c(N4CCOCC4)c(CO)cnc32)cc1
InChIInChI=1S/C26H24N4O4S/c1-18-5-7-22(8-6-18)35(32,33)30-16-23(20-4-2-3-19(13-20)14-27)24-25(29-9-11-34-12-10-29)21(17-31)15-28-26(24)30/h2-8,13,15-16,31H,9-12,17H2,1H3
InChIKeyVLGINGIUWKCKER-UHFFFAOYSA-N
XLogP3.45
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 118190143) is 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3c(N4CCOCC4)c(CO)cnc32)cc1.
What is the InChIKey of 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is VLGINGIUWKCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-18-5-7-22(8-6-18)35(32,33)30-16-23(20-4-2-3-19(13-20)14-27)24-25(29-9-11-34-12-10-29)21(17-31)15-28-26(24)30/h2-8,13,15-16,31H,9-12,17H2,1H3.
What are the key properties of 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 488.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 118190143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).