5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid

C26H20FN5O2S — CID 146350093

About 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350093) has the molecular formula C26H20FN5O2S and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 146350093
• Molecular Formula: C26H20FN5O2S
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.13
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3nccs3)cc12
• InChI: InChI=1S/C26H20FN5O2S/c1-12(2)20-21(15-4-6-29-24-17(15)11-19(31-24)25-30-7-8-35-25)23(26(33)34)32-22(20)16-9-13(27)10-18-14(16)3-5-28-18/h3-12,28,32H,1-2H3,(H,29,31)(H,33,34)
• InChIKey: BEBJHSPMDLHFOQ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 110.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350093) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3nccs3)cc12.

What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is BEBJHSPMDLHFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2S/c1-12(2)20-21(15-4-6-29-24-17(15)11-19(31-24)25-30-7-8-35-25)23(26(33)34)32-22(20)16-9-13(27)10-18-14(16)3-5-28-18/h3-12,28,32H,1-2H3,(H,29,31)(H,33,34).

What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 6.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).