4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C21H18FN3O2S — CID 135896086

IUPAC4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)N1CCc2ccccc21
InChIInChI=1S/C21H18FN3O2S/c22-17-7-3-1-6-15(17)13-28-21-23-16(11-19(26)24-21)12-20(27)25-10-9-14-5-2-4-8-18(14)25/h1-8,11H,9-10,12-13H2,(H,23,24,26)
InChIKeyXYWJTCDBOLRHRS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135896086) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135896086
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)N1CCc2ccccc21
InChIInChI=1S/C21H18FN3O2S/c22-17-7-3-1-6-15(17)13-28-21-23-16(11-19(26)24-21)12-20(27)25-10-9-14-5-2-4-8-18(14)25/h1-8,11H,9-10,12-13H2,(H,23,24,26)
InChIKeyXYWJTCDBOLRHRS-UHFFFAOYSA-N
XLogP3.33
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720239
1-(2,3-dihydroindol-1-yl)-2-[2-(2-fluorophenyl)ethylamino]ethanone
CID 109000166
2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 27375820
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135471825
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 94282565
2-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 23859710
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7250926

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135896086) is 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)N1CCc2ccccc21.
What is the InChIKey of 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XYWJTCDBOLRHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-17-7-3-1-6-15(17)13-28-21-23-16(11-19(26)24-21)12-20(27)25-10-9-14-5-2-4-8-18(14)25/h1-8,11H,9-10,12-13H2,(H,23,24,26).
What are the key properties of 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 395.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135896086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).