3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol

C20H28N2OS2 — CID 14563411

IUPAC3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol
SMILESCCC1(O)CN(C)CCC1C1(c2cc3ccccc3[nH]2)SCCCS1
InChIInChI=1S/C20H28N2OS2/c1-3-19(23)14-22(2)10-9-17(19)20(24-11-6-12-25-20)18-13-15-7-4-5-8-16(15)21-18/h4-5,7-8,13,17,21,23H,3,6,9-12,14H2,1-2H3
InChIKeyPPMWHSSDWOAYJA-UHFFFAOYSA-N
MW376.59 g/mol
LogP4.28
Rot. Bonds3

About 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol

3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol (PubChem CID 14563411) has the molecular formula C20H28N2OS2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol
PubChem CID14563411
Molecular FormulaC20H28N2OS2
Molecular Weight376.59 g/mol
Exact Mass376.16
IUPAC Name3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol
SMILESCCC1(O)CN(C)CCC1C1(c2cc3ccccc3[nH]2)SCCCS1
InChIInChI=1S/C20H28N2OS2/c1-3-19(23)14-22(2)10-9-17(19)20(24-11-6-12-25-20)18-13-15-7-4-5-8-16(15)21-18/h4-5,7-8,13,17,21,23H,3,6,9-12,14H2,1-2H3
InChIKeyPPMWHSSDWOAYJA-UHFFFAOYSA-N
XLogP4.28
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol?
The IUPAC name of 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol (CID 14563411) is 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol.
What is the SMILES notation for 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol?
The canonical SMILES for 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol is CCC1(O)CN(C)CCC1C1(c2cc3ccccc3[nH]2)SCCCS1.
What is the InChIKey of 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol?
The InChIKey is PPMWHSSDWOAYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS2/c1-3-19(23)14-22(2)10-9-17(19)20(24-11-6-12-25-20)18-13-15-7-4-5-8-16(15)21-18/h4-5,7-8,13,17,21,23H,3,6,9-12,14H2,1-2H3.
What are the key properties of 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol?
3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol has a molecular weight of 376.59 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidin-3-ol is sourced from PubChem (CID 14563411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).