3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole

C20H22FNO2S — CID 132594480

IUPAC3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCCC(C)c1c(F)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc12
InChIInChI=1S/C20H22FNO2S/c1-5-15(4)19-17-12-14(3)8-11-18(17)22(20(19)21)25(23,24)16-9-6-13(2)7-10-16/h6-12,15H,5H2,1-4H3
InChIKeyMSRLSOVMFDAMKI-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.15
Rot. Bonds4

About 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole

3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 132594480) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID132594480
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCCC(C)c1c(F)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc12
InChIInChI=1S/C20H22FNO2S/c1-5-15(4)19-17-12-14(3)8-11-18(17)22(20(19)21)25(23,24)16-9-6-13(2)7-10-16/h6-12,15H,5H2,1-4H3
InChIKeyMSRLSOVMFDAMKI-UHFFFAOYSA-N
XLogP5.15
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
1-[5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]-2-methylbutan-1-ol
CID 162435472
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
1,3-bis[(4-fluorophenyl)sulfonyl]-5-methylbenzimidazol-2-one
CID 18559050
4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 135323831
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
2-(4-chlorophenyl)-5-fluoro-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132506395

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole (CID 132594480) is 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole is CCC(C)c1c(F)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc12.
What is the InChIKey of 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is MSRLSOVMFDAMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-5-15(4)19-17-12-14(3)8-11-18(17)22(20(19)21)25(23,24)16-9-6-13(2)7-10-16/h6-12,15H,5H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole?
3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 359.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 132594480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).