3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid

C21H15Cl2F2N3O2S — CID 174240900

About 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid

3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid (PubChem CID 174240900) has the molecular formula C21H15Cl2F2N3O2S and a molecular weight of 482.34 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
• PubChem CID: 174240900
• Molecular Formula: C21H15Cl2F2N3O2S
• Molecular Weight: 482.34 g/mol
• Exact Mass: 481.02
• IUPAC Name: 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
• SMILES: CC(C)n1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3c(F)cc(Cl)cc32)cn1
• InChI: InChI=1S/C21H15Cl2F2N3O2S/c1-10(2)27-9-12(8-26-27)28-15-7-11(22)6-14(24)17(15)19(20(28)23)31-16-5-3-4-13(18(16)25)21(29)30/h3-10H,1-2H3,(H,29,30)
• InChIKey: PHHSKGUSEKZCBH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 60.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.34
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid?

The IUPAC name of 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid (CID 174240900) is 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid is CC(C)n1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3c(F)cc(Cl)cc32)cn1.

What is the InChIKey of 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid?

The InChIKey is PHHSKGUSEKZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N3O2S/c1-10(2)27-9-12(8-26-27)28-15-7-11(22)6-14(24)17(15)19(20(28)23)31-16-5-3-4-13(18(16)25)21(29)30/h3-10H,1-2H3,(H,29,30).

What are the key properties of 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid?

3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid has a molecular weight of 482.34 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 174240900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).