2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone

C24H36O3S — CID 58144883

IUPAC2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCCC(C)(CC)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C24H36O3S/c1-4-24(3,5-2)28(26,27)17-18-9-13-21(14-10-18)23(25)16-19-11-12-20-7-6-8-22(20)15-19/h11-12,15,18,21H,4-10,13-14,16-17H2,1-3H3
InChIKeyKOBCVKOMVWMDMY-UHFFFAOYSA-N
MW404.62 g/mol
LogP5.09
Rot. Bonds8

About 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone

2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58144883) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58144883
Molecular FormulaC24H36O3S
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCCC(C)(CC)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C24H36O3S/c1-4-24(3,5-2)28(26,27)17-18-9-13-21(14-10-18)23(25)16-19-11-12-20-7-6-8-22(20)15-19/h11-12,15,18,21H,4-10,13-14,16-17H2,1-3H3
InChIKeyKOBCVKOMVWMDMY-UHFFFAOYSA-N
XLogP5.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone with MolForge

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Related Compounds

1-cyclobutyl-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 64982201
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58145673
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
2-(3,4-dichlorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 64773768
1-(2,3-dihydro-1H-inden-5-yl)-3-hydroxy-3-methylpentan-2-one
CID 103446716
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
CID 58144066

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58144883) is 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone is CCC(C)(CC)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is KOBCVKOMVWMDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3S/c1-4-24(3,5-2)28(26,27)17-18-9-13-21(14-10-18)23(25)16-19-11-12-20-7-6-8-22(20)15-19/h11-12,15,18,21H,4-10,13-14,16-17H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone?
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 404.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58144883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).