3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C19H18F3NO5S — CID 71177713

About 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71177713) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
• PubChem CID: 71177713
• Molecular Formula: C19H18F3NO5S
• Molecular Weight: 429.42 g/mol
• Exact Mass: 429.09
• IUPAC Name: 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
• SMILES: COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H18F3NO5S/c1-28-14-6-7-17-16(10-14)12(5-8-18(24)25)11-23(17)29(26,27)15-4-2-3-13(9-15)19(20,21)22/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,24,25)
• InChIKey: AOPRIFLEXDTJMQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.42
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

The IUPAC name of 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 71177713) is 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

The InChIKey is AOPRIFLEXDTJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c1-28-14-6-7-17-16(10-14)12(5-8-18(24)25)11-23(17)29(26,27)15-4-2-3-13(9-15)19(20,21)22/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,24,25).

What are the key properties of 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 429.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).