1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one

C23H23FN4O3S — CID 71568897

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(S(C)(=O)=O)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C23H23FN4O3S/c1-26-13-18(12-25-26)16-7-8-17(20(24)11-16)14-28-21-6-4-3-5-19(21)23(22(28)29)9-10-27(15-23)32(2,30)31/h3-8,11-13H,9-10,14-15H2,1-2H3
InChIKeyKAIDGTLQGGBMTH-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.68
Rot. Bonds4

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 71568897) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID71568897
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(S(C)(=O)=O)C4)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C23H23FN4O3S/c1-26-13-18(12-25-26)16-7-8-17(20(24)11-16)14-28-21-6-4-3-5-19(21)23(22(28)29)9-10-27(15-23)32(2,30)31/h3-8,11-13H,9-10,14-15H2,1-2H3
InChIKeyKAIDGTLQGGBMTH-UHFFFAOYSA-N
XLogP2.68
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)indoline-2,3-dione
CID 44251556
1-(2,6-difluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)indoline-2,3-dione
CID 44251555
1-[2-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-benzyl]-1,3-dihydro-indol-2-one
CID 71533547
3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one
CID 71540044
1'-Cyclopentyl-1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568899
1'-Cyclopentyl-1-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568900
1'-Cyclopentyl-1-[[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71569052
1-(2-fluoro-4-(1-Methyl-1H-pyrazol-4-yl)benzyl)-1'-Methylspiro[indoline-3,3'-pyrrolidin]-2-one
CID 71570627
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,4'-piperidine]-2-one
CID 71570630
1'-Cyclopentyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570775
1'-Cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570776
1'-Cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570777

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one (CID 71568897) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one is Cn1cc(-c2ccc(CN3C(=O)C4(CCN(S(C)(=O)=O)C4)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is KAIDGTLQGGBMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-26-13-18(12-25-26)16-7-8-17(20(24)11-16)14-28-21-6-4-3-5-19(21)23(22(28)29)9-10-27(15-23)32(2,30)31/h3-8,11-13H,9-10,14-15H2,1-2H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 454.53 g/mol, XLogP of 2.68, 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]-1'-methylsulfonylspiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 71568897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).