2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone

C23H28N2O4S — CID 46954158

IUPAC2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)CN3CCC(O)(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N2O4S/c1-30(28,29)25-12-9-19-15-20(7-8-21(19)25)22(26)17-24-13-10-23(27,11-14-24)16-18-5-3-2-4-6-18/h2-8,15,27H,9-14,16-17H2,1H3
InChIKeyOYEMVGKTOOEIRW-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.26
Rot. Bonds6

About 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone

2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone (PubChem CID 46954158) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone
PubChem CID46954158
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)CN3CCC(O)(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N2O4S/c1-30(28,29)25-12-9-19-15-20(7-8-21(19)25)22(26)17-24-13-10-23(27,11-14-24)16-18-5-3-2-4-6-18/h2-8,15,27H,9-14,16-17H2,1H3
InChIKeyOYEMVGKTOOEIRW-UHFFFAOYSA-N
XLogP2.26
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The IUPAC name of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone (CID 46954158) is 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone.
What is the SMILES notation for 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The canonical SMILES for 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone is CS(=O)(=O)N1CCc2cc(C(=O)CN3CCC(O)(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The InChIKey is OYEMVGKTOOEIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-30(28,29)25-12-9-19-15-20(7-8-21(19)25)22(26)17-24-13-10-23(27,11-14-24)16-18-5-3-2-4-6-18/h2-8,15,27H,9-14,16-17H2,1H3.
What are the key properties of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone has a molecular weight of 428.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone is sourced from PubChem (CID 46954158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).