1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole

C20H18FN3O2S — CID 71656358

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole
SMILESCn1cc(-c2ccc(Cn3cc(S(C)(=O)=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C20H18FN3O2S/c1-23-11-16(10-22-23)14-7-8-15(18(21)9-14)12-24-13-20(27(2,25)26)17-5-3-4-6-19(17)24/h3-11,13H,12H2,1-2H3
InChIKeyCFONJLWCDAKJFG-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.63
Rot. Bonds4

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole (PubChem CID 71656358) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole
PubChem CID71656358
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole
SMILESCn1cc(-c2ccc(Cn3cc(S(C)(=O)=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C20H18FN3O2S/c1-23-11-16(10-22-23)14-7-8-15(18(21)9-14)12-24-13-20(27(2,25)26)17-5-3-4-6-19(17)24/h3-11,13H,12H2,1-2H3
InChIKeyCFONJLWCDAKJFG-UHFFFAOYSA-N
XLogP3.63
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole (CID 71656358) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole is Cn1cc(-c2ccc(Cn3cc(S(C)(=O)=O)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole?
The InChIKey is CFONJLWCDAKJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-23-11-16(10-22-23)14-7-8-15(18(21)9-14)12-24-13-20(27(2,25)26)17-5-3-4-6-19(17)24/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole has a molecular weight of 383.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylsulfonylindole is sourced from PubChem (CID 71656358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).