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

C28H22FN3O3S — CID 164951169

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 164951169) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 164951169
• Molecular Formula: C28H22FN3O3S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.14
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(Oc2nccs2)cc2c1C=CC2
• InChI: InChI=1S/C28H22FN3O3S/c1-14(2)23-24(20-13-17(35-28-31-8-9-36-28)10-15-4-3-5-18(15)20)26(27(33)34)32-25(23)21-11-16(29)12-22-19(21)6-7-30-22/h3,5-14,30,32H,4H2,1-2H3,(H,33,34)
• InChIKey: NIAGQLZAKIALTL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 91.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
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-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid (CID 164951169) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-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-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(Oc2nccs2)cc2c1C=CC2.

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

The InChIKey is NIAGQLZAKIALTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c1-14(2)23-24(20-13-17(35-28-31-8-9-36-28)10-15-4-3-5-18(15)20)26(27(33)34)32-25(23)21-11-16(29)12-22-19(21)6-7-30-22/h3,5-14,30,32H,4H2,1-2H3,(H,33,34).

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 7.61, 6 rotatable bonds, 3 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-[6-(1,3-thiazol-2-yloxy)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164951169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).