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

C24H16F7NO4S — CID 155533208

IUPAC2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F7NO4S/c25-18-7-15(6-17(10-18)24(29,30)31)13-4-5-14-8-19(12-22(33)34)32(21(14)9-13)37(35,36)20-3-1-2-16(11-20)23(26,27)28/h1-7,9-11,19H,8,12H2,(H,33,34)
InChIKeyXEVVKLPDKXZDEL-UHFFFAOYSA-N
MW547.45 g/mol
LogP6.12
Rot. Bonds5

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

2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid (PubChem CID 155533208) has the molecular formula C24H16F7NO4S and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
PubChem CID155533208
Molecular FormulaC24H16F7NO4S
Molecular Weight547.45 g/mol
Exact Mass547.07
IUPAC Name2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F7NO4S/c25-18-7-15(6-17(10-18)24(29,30)31)13-4-5-14-8-19(12-22(33)34)32(21(14)9-13)37(35,36)20-3-1-2-16(11-20)23(26,27)28/h1-7,9-11,19H,8,12H2,(H,33,34)
InChIKeyXEVVKLPDKXZDEL-UHFFFAOYSA-N
XLogP6.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
The IUPAC name of 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid (CID 155533208) is 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
The canonical SMILES for 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid is O=C(O)CC1Cc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
The InChIKey is XEVVKLPDKXZDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7NO4S/c25-18-7-15(6-17(10-18)24(29,30)31)13-4-5-14-8-19(12-22(33)34)32(21(14)9-13)37(35,36)20-3-1-2-16(11-20)23(26,27)28/h1-7,9-11,19H,8,12H2,(H,33,34).
What are the key properties of 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid?
2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid has a molecular weight of 547.45 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid is sourced from PubChem (CID 155533208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).