1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone

C20H20ClN3O2S — CID 122256424

IUPAC1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1c[nH]c2ccccc12)N1CCCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C20H20ClN3O2S/c21-16-10-22-8-7-18(16)26-14-4-3-9-24(12-14)20(25)13-27-19-11-23-17-6-2-1-5-15(17)19/h1-2,5-8,10-11,14,23H,3-4,9,12-13H2
InChIKeyAINBHIBFGLGCBM-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.38
Rot. Bonds5

About 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone

1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone (PubChem CID 122256424) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone
PubChem CID122256424
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1c[nH]c2ccccc12)N1CCCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C20H20ClN3O2S/c21-16-10-22-8-7-18(16)26-14-4-3-9-24(12-14)20(25)13-27-19-11-23-17-6-2-1-5-15(17)19/h1-2,5-8,10-11,14,23H,3-4,9,12-13H2
InChIKeyAINBHIBFGLGCBM-UHFFFAOYSA-N
XLogP4.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone with MolForge

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Related Compounds

2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 122256173
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-phenylpropan-1-one
CID 122256256
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-cyclopentylethanone
CID 122256170
4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one
CID 122256280
2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]propan-1-one
CID 122256176
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122256241
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 122243477
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-quinolin-2-ylmethanone
CID 122256144
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 122256184
2-(1H-indol-3-yl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)ethanone
CID 91627845
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122256404
2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 91815800

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone (CID 122256424) is 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone is O=C(CSc1c[nH]c2ccccc12)N1CCCC(Oc2ccncc2Cl)C1.
What is the InChIKey of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone?
The InChIKey is AINBHIBFGLGCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-10-22-8-7-18(16)26-14-4-3-9-24(12-14)20(25)13-27-19-11-23-17-6-2-1-5-15(17)19/h1-2,5-8,10-11,14,23H,3-4,9,12-13H2.
What are the key properties of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone?
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone has a molecular weight of 401.92 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 122256424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).