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

C21H22FNO4S — CID 161490684

IUPAC5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one
SMILESCC(=O)CCCc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C21H22FNO4S/c1-13-7-9-16(10-8-13)28(26,27)23-15(3)17(6-4-5-14(2)24)18-11-21(25)19(22)12-20(18)23/h7-12,25H,4-6H2,1-3H3
InChIKeyWFOJMXPJLQRQSW-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.25
Rot. Bonds6

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

5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one (PubChem CID 161490684) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one.

Molecular Properties

Compound Name5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one
PubChem CID161490684
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one
SMILESCC(=O)CCCc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C21H22FNO4S/c1-13-7-9-16(10-8-13)28(26,27)23-15(3)17(6-4-5-14(2)24)18-11-21(25)19(22)12-20(18)23/h7-12,25H,4-6H2,1-3H3
InChIKeyWFOJMXPJLQRQSW-UHFFFAOYSA-N
XLogP4.25
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate
CID 122698086
4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide
CID 159825175
2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid
CID 143414501
2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
CID 11407637
N-[2-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[2-(3-methylpyrazol-1-yl)ethoxy]indol-3-yl]ethyl]acetamide
CID 122697934
6-chloro-3-ethoxy-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 173212087
5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
CID 71722470
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid
CID 87990180
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640

Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one?
The IUPAC name of 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one (CID 161490684) is 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one.
What is the SMILES notation for 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one?
The canonical SMILES for 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one is CC(=O)CCCc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one?
The InChIKey is WFOJMXPJLQRQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-13-7-9-16(10-8-13)28(26,27)23-15(3)17(6-4-5-14(2)24)18-11-21(25)19(22)12-20(18)23/h7-12,25H,4-6H2,1-3H3.
What are the key properties of 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one?
5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one has a molecular weight of 403.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one is sourced from PubChem (CID 161490684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).