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

C33H35N5O4S — CID 123861295

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

5-[1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 123861295) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile
• PubChem CID: 123861295
• Molecular Formula: C33H35N5O4S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.24
• IUPAC Name: 5-[1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCNCC4)c(C#N)c3)c3cc(C=CCN4CCOCC4)cnc32)cc1
• InChI: 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
• InChIKey: JRXAMPVOIQAQGI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-5-(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-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile (CID 123861295) is 5-[1-(4-methylphenyl)sulfonyl-5-(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-(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-(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=CCN4CCOCC4)cnc32)cc1.

What is the InChIKey of 5-[1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile?

The InChIKey is JRXAMPVOIQAQGI-UHFFFAOYSA-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.

What are the key properties of 5-[1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile?

5-[1-(4-methylphenyl)sulfonyl-5-(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-(3-morpholin-4-ylprop-1-enyl)pyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 123861295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).