2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid

C24H17F6NO5S — CID 139035058

About 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid

2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid (PubChem CID 139035058) has the molecular formula C24H17F6NO5S and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
• PubChem CID: 139035058
• Molecular Formula: C24H17F6NO5S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.07
• IUPAC Name: 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
• SMILES: O=C(O)CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H17F6NO5S/c25-17-6-15(8-19(11-17)36-23(26)27)13-4-5-14-7-18(12-22(32)33)31(21(14)9-13)37(34,35)20-3-1-2-16(10-20)24(28,29)30/h1-6,8-11,18,23H,7,12H2,(H,32,33)
• InChIKey: UAFXMLYFRFORFY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?

The IUPAC name of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid (CID 139035058) is 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?

The canonical SMILES for 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid is O=C(O)CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?

The InChIKey is UAFXMLYFRFORFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO5S/c25-17-6-15(8-19(11-17)36-23(26)27)13-4-5-14-7-18(12-22(32)33)31(21(14)9-13)37(34,35)20-3-1-2-16(10-20)24(28,29)30/h1-6,8-11,18,23H,7,12H2,(H,32,33).

What are the key properties of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?

2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid has a molecular weight of 545.46 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid is sourced from PubChem (CID 139035058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).