1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

C25H23N5OS — CID 137111736

About 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137111736) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137111736
• Molecular Formula: C25H23N5OS
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.16
• IUPAC Name: 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(C6CCNCC6)cc45)cc23)s1
• InChI: InChI=1S/C25H23N5OS/c1-14(31)22-4-5-23(32-22)17-8-11-27-25-18(17)13-21(28-25)24-19-12-16(2-3-20(19)29-30-24)15-6-9-26-10-7-15/h2-5,8,11-13,15,26H,6-7,9-10H2,1H3,(H,27,28)(H,29,30)
• InChIKey: WAOJZYMLCRULDJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137111736) is 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(C6CCNCC6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is WAOJZYMLCRULDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-14(31)22-4-5-23(32-22)17-8-11-27-25-18(17)13-21(28-25)24-19-12-16(2-3-20(19)29-30-24)15-6-9-26-10-7-15/h2-5,8,11-13,15,26H,6-7,9-10H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 441.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-piperidin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137111736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).