2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C24H27ClN2O3S — CID 43958458

IUPAC2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIInChI=1S/C24H27ClN2O3S/c1-17-11-18(2)13-27(12-17)24(28)15-26-14-23(21-5-3-4-6-22(21)26)31(29,30)16-19-7-9-20(25)10-8-19/h3-10,14,17-18H,11-13,15-16H2,1-2H3
InChIKeyREIZZWDWAIPBJC-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.77
Rot. Bonds5

About 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 43958458) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID43958458
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIInChI=1S/C24H27ClN2O3S/c1-17-11-18(2)13-27(12-17)24(28)15-26-14-23(21-5-3-4-6-22(21)26)31(29,30)16-19-7-9-20(25)10-8-19/h3-10,14,17-18H,11-13,15-16H2,1-2H3
InChIKeyREIZZWDWAIPBJC-UHFFFAOYSA-N
XLogP4.77
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 43958376
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 43958461
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
N-(4-chlorophenyl)-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfonylacetamide
CID 18563649
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911132
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073
1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30559357
N-butyl-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 30560884
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
CID 16935724
N-(4-anilinophenyl)-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 43958458) is 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(Cl)cc3)c3ccccc32)C1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is REIZZWDWAIPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-17-11-18(2)13-27(12-17)24(28)15-26-14-23(21-5-3-4-6-22(21)26)31(29,30)16-19-7-9-20(25)10-8-19/h3-10,14,17-18H,11-13,15-16H2,1-2H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 459.01 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).