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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
CID 133468431
methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
CID 133469518
ethane;1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 145286856
methyl 1-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660760
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pentan-1-one
CID 113087593
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141567
4-[4-(6-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673262
methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate
CID 96535594
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113087606
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(3-methyl-2,3-dihydropyrazin-2-yl)methanone
CID 144855100
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
6-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 97064531

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).