3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C25H22F3NO5S — CID 70667695

About 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70667695) has the molecular formula C25H22F3NO5S and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
• PubChem CID: 70667695
• Molecular Formula: C25H22F3NO5S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.12
• IUPAC Name: 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
• SMILES: Cc1cccc2c1N(S(=O)(=O)c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CC2CCC(=O)O
• InChI: InChI=1S/C25H22F3NO5S/c1-16-4-2-7-22-19(10-13-23(30)31)15-29(24(16)22)35(32,33)21-6-3-5-18(14-21)17-8-11-20(12-9-17)34-25(26,27)28/h2-9,11-12,14,19H,10,13,15H2,1H3,(H,30,31)
• InChIKey: NRZKEACJDKVBJW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

The IUPAC name of 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 70667695) is 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is Cc1cccc2c1N(S(=O)(=O)c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CC2CCC(=O)O.

What is the InChIKey of 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

The InChIKey is NRZKEACJDKVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5S/c1-16-4-2-7-22-19(10-13-23(30)31)15-29(24(16)22)35(32,33)21-6-3-5-18(14-21)17-8-11-20(12-9-17)34-25(26,27)28/h2-9,11-12,14,19H,10,13,15H2,1H3,(H,30,31).

What are the key properties of 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?

3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 505.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-methyl-1-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70667695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).