4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one

C25H29NO3S — CID 73058213

IUPAC4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
SMILESCC(=O)CCc1c(C2CCCCC2)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)25(20-8-4-3-5-9-20)24(26)17-14-19(2)27/h6-7,10-13,15-16,20H,3-5,8-9,14,17H2,1-2H3
InChIKeyWYYPKTWOPKOOTE-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.76
Rot. Bonds6

About 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one

4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one (PubChem CID 73058213) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
PubChem CID73058213
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
SMILESCC(=O)CCc1c(C2CCCCC2)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)25(20-8-4-3-5-9-20)24(26)17-14-19(2)27/h6-7,10-13,15-16,20H,3-5,8-9,14,17H2,1-2H3
InChIKeyWYYPKTWOPKOOTE-UHFFFAOYSA-N
XLogP5.76
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
CID 73057636
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
CID 101451800
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate
CID 122386931
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
CID 102150027

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one?
The IUPAC name of 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one (CID 73058213) is 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one?
The canonical SMILES for 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one is CC(=O)CCc1c(C2CCCCC2)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one?
The InChIKey is WYYPKTWOPKOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)25(20-8-4-3-5-9-20)24(26)17-14-19(2)27/h6-7,10-13,15-16,20H,3-5,8-9,14,17H2,1-2H3.
What are the key properties of 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one?
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one has a molecular weight of 423.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one is sourced from PubChem (CID 73058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).