3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid

C23H22F3N3O5S2 — CID 58837821

About 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid

3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid (PubChem CID 58837821) has the molecular formula C23H22F3N3O5S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
• PubChem CID: 58837821
• Molecular Formula: C23H22F3N3O5S2
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.10
• IUPAC Name: 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
• SMILES: CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
• InChI: InChI=1S/C23H22F3N3O5S2/c1-13(2)34-15-5-6-18-16(10-15)14(4-8-21(30)31)12-29(18)36(32,33)22-9-7-19(35-22)17-11-20(23(24,25)26)28(3)27-17/h5-7,9-13H,4,8H2,1-3H3,(H,30,31)
• InChIKey: PWHRKUOPNGYJRC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?

The IUPAC name of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid (CID 58837821) is 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid is CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.

What is the InChIKey of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?

The InChIKey is PWHRKUOPNGYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5S2/c1-13(2)34-15-5-6-18-16(10-15)14(4-8-21(30)31)12-29(18)36(32,33)22-9-7-19(35-22)17-11-20(23(24,25)26)28(3)27-17/h5-7,9-13H,4,8H2,1-3H3,(H,30,31).

What are the key properties of 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid?

3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid has a molecular weight of 541.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58837821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).