5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one

C16H14FNO2S — CID 80746863

IUPAC5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
SMILESCc1cccc(CSc2cc3c(cc2F)C(O)C(=O)N3)c1
InChIInChI=1S/C16H14FNO2S/c1-9-3-2-4-10(5-9)8-21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h2-7,15,19H,8H2,1H3,(H,18,20)
InChIKeyXBBLMVRVNCTMHX-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.41
Rot. Bonds3

About 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one

5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one (PubChem CID 80746863) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
PubChem CID80746863
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
SMILESCc1cccc(CSc2cc3c(cc2F)C(O)C(=O)N3)c1
InChIInChI=1S/C16H14FNO2S/c1-9-3-2-4-10(5-9)8-21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h2-7,15,19H,8H2,1H3,(H,18,20)
InChIKeyXBBLMVRVNCTMHX-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one (CID 80746863) is 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one is Cc1cccc(CSc2cc3c(cc2F)C(O)C(=O)N3)c1.
What is the InChIKey of 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is XBBLMVRVNCTMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c1-9-3-2-4-10(5-9)8-21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h2-7,15,19H,8H2,1H3,(H,18,20).
What are the key properties of 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-6-[(3-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 80746863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).