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

C20H18F3N3O2S — CID 91815800

IUPAC2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1c[nH]c2ccccc12)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)13-5-7-24-18(9-13)28-14-6-8-26(11-14)19(27)12-29-17-10-25-16-4-2-1-3-15(16)17/h1-5,7,9-10,14,25H,6,8,11-12H2
InChIKeyADNFYISXBRMNAO-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.35
Rot. Bonds5

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

2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (PubChem CID 91815800) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
PubChem CID91815800
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1c[nH]c2ccccc12)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)13-5-7-24-18(9-13)28-14-6-8-26(11-14)19(27)12-29-17-10-25-16-4-2-1-3-15(16)17/h1-5,7,9-10,14,25H,6,8,11-12H2
InChIKeyADNFYISXBRMNAO-UHFFFAOYSA-N
XLogP4.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 100737650
3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 91815788
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
CID 91625429
1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 100738977
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 91625419
phenyl-[2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]phenyl]methanone
CID 91625422
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(1H-indol-3-ylsulfanyl)ethanone
CID 122256424
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (CID 91815800) is 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is O=C(CSc1c[nH]c2ccccc12)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The InChIKey is ADNFYISXBRMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)13-5-7-24-18(9-13)28-14-6-8-26(11-14)19(27)12-29-17-10-25-16-4-2-1-3-15(16)17/h1-5,7,9-10,14,25H,6,8,11-12H2.
What are the key properties of 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone has a molecular weight of 421.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91815800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).