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

C33H35N5O4S — CID 90028250

IUPAC5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCNCC4)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1
InChIInChI=1S/C33H35N5O4S/c1-24-4-7-29(8-5-24)43(39,40)38-23-31(26-6-9-32(27(20-26)21-34)42-28-10-12-35-13-11-28)30-19-25(22-36-33(30)38)3-2-14-37-15-17-41-18-16-37/h2-9,19-20,22-23,28,35H,10-18H2,1H3/b3-2+
InChIKeyJRXAMPVOIQAQGI-NSCUHMNNSA-N
MW597.74 g/mol
LogP4.60
Rot. Bonds8

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

5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 90028250) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID90028250
Molecular FormulaC33H35N5O4S
Molecular Weight597.74 g/mol
Exact Mass597.24
IUPAC Name5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCNCC4)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1
InChIInChI=1S/C33H35N5O4S/c1-24-4-7-29(8-5-24)43(39,40)38-23-31(26-6-9-32(27(20-26)21-34)42-28-10-12-35-13-11-28)30-19-25(22-36-33(30)38)3-2-14-37-15-17-41-18-16-37/h2-9,19-20,22-23,28,35H,10-18H2,1H3/b3-2+
InChIKeyJRXAMPVOIQAQGI-NSCUHMNNSA-N
XLogP4.60
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile (CID 90028250) is 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCNCC4)c(C#N)c3)c3cc(/C=C/CN4CCOCC4)cnc32)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is JRXAMPVOIQAQGI-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-24-4-7-29(8-5-24)43(39,40)38-23-31(26-6-9-32(27(20-26)21-34)42-28-10-12-35-13-11-28)30-19-25(22-36-33(30)38)3-2-14-37-15-17-41-18-16-37/h2-9,19-20,22-23,28,35H,10-18H2,1H3/b3-2+.
What are the key properties of 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile?
5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 597.74 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 90028250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).