1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone

C19H21FN4O2S — CID 86699292

IUPAC1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone
SMILESCn1c(CC(=O)N2CCc3c(F)cccc32)nc(N2CCOCC2)cc1=S
InChIInChI=1S/C19H21FN4O2S/c1-22-16(21-17(12-19(22)27)23-7-9-26-10-8-23)11-18(25)24-6-5-13-14(20)3-2-4-15(13)24/h2-4,12H,5-11H2,1H3
InChIKeyRCDDMZBMZODIEZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.26
Rot. Bonds3

About 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone

1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone (PubChem CID 86699292) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone
PubChem CID86699292
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone
SMILESCn1c(CC(=O)N2CCc3c(F)cccc32)nc(N2CCOCC2)cc1=S
InChIInChI=1S/C19H21FN4O2S/c1-22-16(21-17(12-19(22)27)23-7-9-26-10-8-23)11-18(25)24-6-5-13-14(20)3-2-4-15(13)24/h2-4,12H,5-11H2,1H3
InChIKeyRCDDMZBMZODIEZ-UHFFFAOYSA-N
XLogP2.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2R)-4-chloro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-methyl-6-morpholin-4-ylpyrimidin-4-one;2-[2-[(2S)-4-chloro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-methyl-6-morpholin-4-ylpyrimidin-4-one
CID 158374697
1-(4-fluoro-2,3-dihydroindol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 141312667
(3,5-difluoro-4-morpholin-4-ylphenyl)-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 138039098
tert-butyl 1-[2-(1-methyl-4-morpholin-4-yl-6-oxopyrimidin-2-yl)acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 57389785
2-[2-(4,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-3H-pyridin-4-one
CID 158474103
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558
N-[2-[2-(4-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166420836
3-morpholin-4-yl-2-[2-oxo-2-[4-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]pyrimidin-4-one
CID 158340510
2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one
CID 57388369
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138681261
4-fluoro-1-methyl-2,3-dihydroindole
CID 59466275

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone?
The IUPAC name of 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone (CID 86699292) is 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone?
The canonical SMILES for 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone is Cn1c(CC(=O)N2CCc3c(F)cccc32)nc(N2CCOCC2)cc1=S.
What is the InChIKey of 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone?
The InChIKey is RCDDMZBMZODIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-22-16(21-17(12-19(22)27)23-7-9-26-10-8-23)11-18(25)24-6-5-13-14(20)3-2-4-15(13)24/h2-4,12H,5-11H2,1H3.
What are the key properties of 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone?
1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone has a molecular weight of 388.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,3-dihydroindol-1-yl)-2-(1-methyl-4-morpholin-4-yl-6-sulfanylidenepyrimidin-2-yl)ethanone is sourced from PubChem (CID 86699292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).