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

C28H22FN3O2S — CID 158156042

About 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-inden-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-inden-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 158156042) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 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-inden-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-inden-4-yl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 158156042
• Molecular Formula: C28H22FN3O2S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.14
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1C=C(c1nccs1)C2
• InChI: InChI=1S/C28H22FN3O2S/c1-14(2)23-24(19-5-3-4-15-10-16(11-20(15)19)27-31-8-9-35-27)26(28(33)34)32-25(23)21-12-17(29)13-22-18(21)6-7-30-22/h3-9,11-14,30,32H,10H2,1-2H3,(H,33,34)
• InChIKey: FVRUMAPUILQFFB-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 81.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-inden-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-inden-4-yl]-1H-pyrrole-2-carboxylic acid (CID 158156042) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-yl)-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-[2-(1,3-thiazol-2-yl)-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-[2-(1,3-thiazol-2-yl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1C=C(c1nccs1)C2.

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

The InChIKey is FVRUMAPUILQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-14(2)23-24(19-5-3-4-15-10-16(11-20(15)19)27-31-8-9-35-27)26(28(33)34)32-25(23)21-12-17(29)13-22-18(21)6-7-30-22/h3-9,11-14,30,32H,10H2,1-2H3,(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-inden-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-inden-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 7.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-inden-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 158156042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).