3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole

C22H26N2O2S — CID 113086583

IUPAC3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole
SMILESO=S(=O)(CCc1ccccc1)N1CCC(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H26N2O2S/c25-27(26,15-12-18-6-2-1-3-7-18)24-13-10-19(11-14-24)16-20-17-23-22-9-5-4-8-21(20)22/h1-9,17,19,23H,10-16H2
InChIKeyZENQQFCXSIFGSH-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.99
Rot. Bonds6

About 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole

3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole (PubChem CID 113086583) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole
PubChem CID113086583
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole
SMILESO=S(=O)(CCc1ccccc1)N1CCC(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H26N2O2S/c25-27(26,15-12-18-6-2-1-3-7-18)24-13-10-19(11-14-24)16-20-17-23-22-9-5-4-8-21(20)22/h1-9,17,19,23H,10-16H2
InChIKeyZENQQFCXSIFGSH-UHFFFAOYSA-N
XLogP3.99
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588
1-(2-phenylethylsulfonyl)piperidin-4-amine;hydrochloride
CID 119959095
3-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086589
4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine
CID 82689124
3-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 60531984
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
3-methyl-1-(2-phenylethylsulfonyl)pyrrolidine
CID 110749816
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
3-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412528
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole?
The IUPAC name of 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole (CID 113086583) is 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole is O=S(=O)(CCc1ccccc1)N1CCC(Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole?
The InChIKey is ZENQQFCXSIFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-27(26,15-12-18-6-2-1-3-7-18)24-13-10-19(11-14-24)16-20-17-23-22-9-5-4-8-21(20)22/h1-9,17,19,23H,10-16H2.
What are the key properties of 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole?
3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole has a molecular weight of 382.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole is sourced from PubChem (CID 113086583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).