2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid

C22H18FNO4S — CID 11418447

IUPAC2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c2ccccc12
InChIInChI=1S/C22H18FNO4S/c1-13-7-10-21(17-6-4-3-5-16(13)17)29(27,28)24-14(2)18(12-22(25)26)19-11-15(23)8-9-20(19)24/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyNDSOFIZVCRHOGF-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.41
Rot. Bonds4

About 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid (PubChem CID 11418447) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid
PubChem CID11418447
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c2ccccc12
InChIInChI=1S/C22H18FNO4S/c1-13-7-10-21(17-6-4-3-5-16(13)17)29(27,28)24-14(2)18(12-22(25)26)19-11-15(23)8-9-20(19)24/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyNDSOFIZVCRHOGF-UHFFFAOYSA-N
XLogP4.41
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid (CID 11418447) is 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid is Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c2ccccc12.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid?
The InChIKey is NDSOFIZVCRHOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4S/c1-13-7-10-21(17-6-4-3-5-16(13)17)29(27,28)24-14(2)18(12-22(25)26)19-11-15(23)8-9-20(19)24/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid has a molecular weight of 411.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11418447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).