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

C23H16F5NO4S — CID 155554123

IUPAC2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3cc(F)cc(F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F5NO4S/c24-17-6-15(7-18(25)11-17)13-4-5-14-8-19(12-22(30)31)29(21(14)9-13)34(32,33)20-3-1-2-16(10-20)23(26,27)28/h1-7,9-11,19H,8,12H2,(H,30,31)
InChIKeyZQLGQVQCWLDHJJ-UHFFFAOYSA-N
MW497.44 g/mol
LogP5.25
Rot. Bonds5

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

2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid (PubChem CID 155554123) has the molecular formula C23H16F5NO4S and a molecular weight of 497.44 g/mol. Its IUPAC name is 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
PubChem CID155554123
Molecular FormulaC23H16F5NO4S
Molecular Weight497.44 g/mol
Exact Mass497.07
IUPAC Name2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3cc(F)cc(F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F5NO4S/c24-17-6-15(7-18(25)11-17)13-4-5-14-8-19(12-22(30)31)29(21(14)9-13)34(32,33)20-3-1-2-16(10-20)23(26,27)28/h1-7,9-11,19H,8,12H2,(H,30,31)
InChIKeyZQLGQVQCWLDHJJ-UHFFFAOYSA-N
XLogP5.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
The IUPAC name of 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid (CID 155554123) is 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
The canonical SMILES for 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid is O=C(O)CC1Cc2ccc(-c3cc(F)cc(F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
The InChIKey is ZQLGQVQCWLDHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5NO4S/c24-17-6-15(7-18(25)11-17)13-4-5-14-8-19(12-22(30)31)29(21(14)9-13)34(32,33)20-3-1-2-16(10-20)23(26,27)28/h1-7,9-11,19H,8,12H2,(H,30,31).
What are the key properties of 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid has a molecular weight of 497.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid is sourced from PubChem (CID 155554123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).