5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one

C23H26FNO3S — CID 157458255

IUPAC5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one
SMILESCC(=O)CCC(C)(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(C)cc12
InChIInChI=1S/C23H26FNO3S/c1-15-6-8-18(9-7-15)29(27,28)25-14-20(23(4,5)11-10-17(3)26)19-12-16(2)21(24)13-22(19)25/h6-9,12-14H,10-11H2,1-5H3
InChIKeyBTPSFKNXGKOUDA-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.28
Rot. Bonds6

About 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one

5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one (PubChem CID 157458255) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one.

Molecular Properties

Compound Name5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one
PubChem CID157458255
Molecular FormulaC23H26FNO3S
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one
SMILESCC(=O)CCC(C)(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(C)cc12
InChIInChI=1S/C23H26FNO3S/c1-15-6-8-18(9-7-15)29(27,28)25-14-20(23(4,5)11-10-17(3)26)19-12-16(2)21(24)13-22(19)25/h6-9,12-14H,10-11H2,1-5H3
InChIKeyBTPSFKNXGKOUDA-UHFFFAOYSA-N
XLogP5.28
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one?
The IUPAC name of 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one (CID 157458255) is 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one.
What is the SMILES notation for 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one?
The canonical SMILES for 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one is CC(=O)CCC(C)(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(C)cc12.
What is the InChIKey of 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one?
The InChIKey is BTPSFKNXGKOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3S/c1-15-6-8-18(9-7-15)29(27,28)25-14-20(23(4,5)11-10-17(3)26)19-12-16(2)21(24)13-22(19)25/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one?
5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one has a molecular weight of 415.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one is sourced from PubChem (CID 157458255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).