2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

C24H28N2O3S — CID 43958376

IUPAC2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCCC(C)C3)c3ccccc23)cc1
InChIInChI=1S/C24H28N2O3S/c1-18-9-11-20(12-10-18)17-30(28,29)23-15-26(22-8-4-3-7-21(22)23)16-24(27)25-13-5-6-19(2)14-25/h3-4,7-12,15,19H,5-6,13-14,16-17H2,1-2H3
InChIKeyMKXMXGGIALYLQZ-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 43958376) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID43958376
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCCC(C)C3)c3ccccc23)cc1
InChIInChI=1S/C24H28N2O3S/c1-18-9-11-20(12-10-18)17-30(28,29)23-15-26(22-8-4-3-7-21(22)23)16-24(27)25-13-5-6-19(2)14-25/h3-4,7-12,15,19H,5-6,13-14,16-17H2,1-2H3
InChIKeyMKXMXGGIALYLQZ-UHFFFAOYSA-N
XLogP4.18
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30559357
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43958458
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911132
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
N-[(4-methylphenyl)methyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfonylacetamide
CID 18563678
N-cycloheptyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559488
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 20911116
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
N-butan-2-yl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958381
2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 43958432
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26745583
2-(3-benzylsulfonylindol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 43958345

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (CID 43958376) is 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCCC(C)C3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is MKXMXGGIALYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-18-9-11-20(12-10-18)17-30(28,29)23-15-26(22-8-4-3-7-21(22)23)16-24(27)25-13-5-6-19(2)14-25/h3-4,7-12,15,19H,5-6,13-14,16-17H2,1-2H3.
What are the key properties of 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 424.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43958376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).