2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C27H28FN5S — CID 155813262

About 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155813262) has the molecular formula C27H28FN5S and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
• PubChem CID: 155813262
• Molecular Formula: C27H28FN5S
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.20
• IUPAC Name: 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
• SMILES: Fc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCCN1CCCCC1
• InChI: InChI=1S/C27H28FN5S/c28-19-8-9-25-21(15-19)23(17-33(25)14-5-4-13-32-11-2-1-3-12-32)27-31-24(18-34-27)22-16-30-26-20(22)7-6-10-29-26/h6-10,15-18H,1-5,11-14H2,(H,29,30)
• InChIKey: WWRYRDCQESULDG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

The IUPAC name of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155813262) is 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

What is the SMILES notation for 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

The canonical SMILES for 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Fc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCCN1CCCCC1.

What is the InChIKey of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

The InChIKey is WWRYRDCQESULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5S/c28-19-8-9-25-21(15-19)23(17-33(25)14-5-4-13-32-11-2-1-3-12-32)27-31-24(18-34-27)22-16-30-26-20(22)7-6-10-29-26/h6-10,15-18H,1-5,11-14H2,(H,29,30).

What are the key properties of 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 473.62 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-1-(4-piperidin-1-ylbutyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155813262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).