2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid

C24H22FN3O6S2 — CID 91564511

IUPAC2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2cccc(S(C)(=O)=O)c2)nc1
InChIInChI=1S/C24H22FN3O6S2/c1-15-20(13-24(29)30)21-11-16(25)7-9-22(21)28(15)36(33,34)19-8-10-23(26-14-19)27(2)17-5-4-6-18(12-17)35(3,31)32/h4-12,14H,13H2,1-3H3,(H,29,30)
InChIKeyMSBAEMFHCGABFZ-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.52
Rot. Bonds7

About 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid (PubChem CID 91564511) has the molecular formula C24H22FN3O6S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
PubChem CID91564511
Molecular FormulaC24H22FN3O6S2
Molecular Weight531.59 g/mol
Exact Mass531.09
IUPAC Name2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2cccc(S(C)(=O)=O)c2)nc1
InChIInChI=1S/C24H22FN3O6S2/c1-15-20(13-24(29)30)21-11-16(25)7-9-22(21)28(15)36(33,34)19-8-10-23(26-14-19)27(2)17-5-4-6-18(12-17)35(3,31)32/h4-12,14H,13H2,1-3H3,(H,29,30)
InChIKeyMSBAEMFHCGABFZ-UHFFFAOYSA-N
XLogP3.52
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-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-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid (CID 91564511) is 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(N(C)c2cccc(S(C)(=O)=O)c2)nc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid?
The InChIKey is MSBAEMFHCGABFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O6S2/c1-15-20(13-24(29)30)21-11-16(25)7-9-22(21)28(15)36(33,34)19-8-10-23(26-14-19)27(2)17-5-4-6-18(12-17)35(3,31)32/h4-12,14H,13H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid has a molecular weight of 531.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 91564511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).