3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid

C23H15F4NO4S — CID 151258479

IUPAC3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H15F4NO4S/c1-13-18(3-2-4-19(13)22(29)30)21-12-14-11-15(23(25,26)27)5-10-20(14)28(21)33(31,32)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,29,30)
InChIKeyNTVVNZQJSGEXFC-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.71
Rot. Bonds4

About 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid

3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid (PubChem CID 151258479) has the molecular formula C23H15F4NO4S and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid
PubChem CID151258479
Molecular FormulaC23H15F4NO4S
Molecular Weight477.44 g/mol
Exact Mass477.07
IUPAC Name3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H15F4NO4S/c1-13-18(3-2-4-19(13)22(29)30)21-12-14-11-15(23(25,26)27)5-10-20(14)28(21)33(31,32)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,29,30)
InChIKeyNTVVNZQJSGEXFC-UHFFFAOYSA-N
XLogP5.71
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid (CID 151258479) is 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid?
The InChIKey is NTVVNZQJSGEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO4S/c1-13-18(3-2-4-19(13)22(29)30)21-12-14-11-15(23(25,26)27)5-10-20(14)28(21)33(31,32)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,29,30).
What are the key properties of 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid?
3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid has a molecular weight of 477.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 151258479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).