3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid

C24H18F4N2O4S — CID 58056523

IUPAC3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cncc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(F)ccc32)c1
InChIInChI=1S/C24H18F4N2O4S/c1-14-8-17(24(26,27)28)3-5-20(14)16-9-19(12-29-11-16)35(33,34)30-13-15(2-7-23(31)32)21-10-18(25)4-6-22(21)30/h3-6,8-13H,2,7H2,1H3,(H,31,32)
InChIKeyOGHNRJRSWBESHK-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.42
Rot. Bonds6

About 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid

3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid (PubChem CID 58056523) has the molecular formula C24H18F4N2O4S and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
PubChem CID58056523
Molecular FormulaC24H18F4N2O4S
Molecular Weight506.48 g/mol
Exact Mass506.09
IUPAC Name3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cncc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(F)ccc32)c1
InChIInChI=1S/C24H18F4N2O4S/c1-14-8-17(24(26,27)28)3-5-20(14)16-9-19(12-29-11-16)35(33,34)30-13-15(2-7-23(31)32)21-10-18(25)4-6-22(21)30/h3-6,8-13H,2,7H2,1H3,(H,31,32)
InChIKeyOGHNRJRSWBESHK-UHFFFAOYSA-N
XLogP5.42
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid (CID 58056523) is 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1cncc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(F)ccc32)c1.
What is the InChIKey of 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
The InChIKey is OGHNRJRSWBESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2O4S/c1-14-8-17(24(26,27)28)3-5-20(14)16-9-19(12-29-11-16)35(33,34)30-13-15(2-7-23(31)32)21-10-18(25)4-6-22(21)30/h3-6,8-13H,2,7H2,1H3,(H,31,32).
What are the key properties of 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid has a molecular weight of 506.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58056523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).