4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one

C18H19FN2O3S — CID 57260139

IUPAC4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one
SMILESCSC1(C)C(=O)Nc2ccc(F)c(-n3c(O)c4c(c3O)CCCC4)c21
InChIInChI=1S/C18H19FN2O3S/c1-18(25-2)13-12(20-17(18)24)8-7-11(19)14(13)21-15(22)9-5-3-4-6-10(9)16(21)23/h7-8,22-23H,3-6H2,1-2H3,(H,20,24)
InChIKeyVRLOUYMXGROFQQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.44
Rot. Bonds2

About 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one

4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one (PubChem CID 57260139) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one
PubChem CID57260139
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one
SMILESCSC1(C)C(=O)Nc2ccc(F)c(-n3c(O)c4c(c3O)CCCC4)c21
InChIInChI=1S/C18H19FN2O3S/c1-18(25-2)13-12(20-17(18)24)8-7-11(19)14(13)21-15(22)9-5-3-4-6-10(9)16(21)23/h7-8,22-23H,3-6H2,1-2H3,(H,20,24)
InChIKeyVRLOUYMXGROFQQ-UHFFFAOYSA-N
XLogP3.44
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one?
The IUPAC name of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one (CID 57260139) is 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one.
What is the SMILES notation for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one?
The canonical SMILES for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one is CSC1(C)C(=O)Nc2ccc(F)c(-n3c(O)c4c(c3O)CCCC4)c21.
What is the InChIKey of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one?
The InChIKey is VRLOUYMXGROFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-18(25-2)13-12(20-17(18)24)8-7-11(19)14(13)21-15(22)9-5-3-4-6-10(9)16(21)23/h7-8,22-23H,3-6H2,1-2H3,(H,20,24).
What are the key properties of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one?
4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-3-methyl-3-methylsulfanyl-1H-indol-2-one is sourced from PubChem (CID 57260139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).