methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate

C20H21FN4O2S — CID 133470886

IUPACmethyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCC(c3c[nH]c4cc(F)ccc34)CC2)n1
InChIInChI=1S/C20H21FN4O2S/c1-27-20(26)12-28-19-11-22-10-18(24-19)25-6-4-13(5-7-25)16-9-23-17-8-14(21)2-3-15(16)17/h2-3,8-11,13,23H,4-7,12H2,1H3
InChIKeyOYPUJDAXYBGWOZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate

methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate (PubChem CID 133470886) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
PubChem CID133470886
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Namemethyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCC(c3c[nH]c4cc(F)ccc34)CC2)n1
InChIInChI=1S/C20H21FN4O2S/c1-27-20(26)12-28-19-11-22-10-18(24-19)25-6-4-13(5-7-25)16-9-23-17-8-14(21)2-3-15(16)17/h2-3,8-11,13,23H,4-7,12H2,1H3
InChIKeyOYPUJDAXYBGWOZ-UHFFFAOYSA-N
XLogP3.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate (CID 133470886) is methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate is COC(=O)CSc1cncc(N2CCC(c3c[nH]c4cc(F)ccc34)CC2)n1.
What is the InChIKey of methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The InChIKey is OYPUJDAXYBGWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-27-20(26)12-28-19-11-22-10-18(24-19)25-6-4-13(5-7-25)16-9-23-17-8-14(21)2-3-15(16)17/h2-3,8-11,13,23H,4-7,12H2,1H3.
What are the key properties of methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate has a molecular weight of 400.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate is sourced from PubChem (CID 133470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).