2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C28H26N4O4S — CID 90029831

IUPAC2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(O)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1
InChIInChI=1S/C28H26N4O4S/c1-20-4-7-24(8-5-20)37(34,35)32-19-26(22-6-9-27(33)23(16-22)17-29)25-15-21(18-30-28(25)32)3-2-10-31-11-13-36-14-12-31/h2-9,15-16,18-19,33H,10-14H2,1H3/b3-2+
InChIKeyBIPPRVZNHNMKBV-NSCUHMNNSA-N
MW514.61 g/mol
LogP4.17
Rot. Bonds6

About 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 90029831) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID90029831
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(O)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1
InChIInChI=1S/C28H26N4O4S/c1-20-4-7-24(8-5-20)37(34,35)32-19-26(22-6-9-27(33)23(16-22)17-29)25-15-21(18-30-28(25)32)3-2-10-31-11-13-36-14-12-31/h2-9,15-16,18-19,33H,10-14H2,1H3/b3-2+
InChIKeyBIPPRVZNHNMKBV-NSCUHMNNSA-N
XLogP4.17
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 90029831) is 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(O)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1.
What is the InChIKey of 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is BIPPRVZNHNMKBV-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-20-4-7-24(8-5-20)37(34,35)32-19-26(22-6-9-27(33)23(16-22)17-29)25-15-21(18-30-28(25)32)3-2-10-31-11-13-36-14-12-31/h2-9,15-16,18-19,33H,10-14H2,1H3/b3-2+.
What are the key properties of 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 514.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 90029831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).