2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid

C18H13F4NO6S2 — CID 11352062

IUPAC2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H13F4NO6S2/c1-10-14(9-17(24)25)15-7-11(19)5-6-16(15)23(10)31(28,29)13-4-2-3-12(8-13)30(26,27)18(20,21)22/h2-8H,9H2,1H3,(H,24,25)
InChIKeyIBOJKKQIMYJCKI-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.25
Rot. Bonds5

About 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid (PubChem CID 11352062) has the molecular formula C18H13F4NO6S2 and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid
PubChem CID11352062
Molecular FormulaC18H13F4NO6S2
Molecular Weight479.43 g/mol
Exact Mass479.01
IUPAC Name2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H13F4NO6S2/c1-10-14(9-17(24)25)15-7-11(19)5-6-16(15)23(10)31(28,29)13-4-2-3-12(8-13)30(26,27)18(20,21)22/h2-8H,9H2,1H3,(H,24,25)
InChIKeyIBOJKKQIMYJCKI-UHFFFAOYSA-N
XLogP3.25
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid (CID 11352062) is 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid?
The InChIKey is IBOJKKQIMYJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO6S2/c1-10-14(9-17(24)25)15-7-11(19)5-6-16(15)23(10)31(28,29)13-4-2-3-12(8-13)30(26,27)18(20,21)22/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid has a molecular weight of 479.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11352062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).