2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one

C20H24N4O3S — CID 169138333

IUPAC2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC=C1CC2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)C(=O)Nc1ccccc12
InChIInChI=1S/C20H24N4O3S/c1-15-11-20(17-5-3-4-6-18(17)22-19(20)25)7-8-23(15)13-16-12-21-24(14-16)9-10-28(2,26)27/h3-6,12,14H,1,7-11,13H2,2H3,(H,22,25)
InChIKeySWLFDBCEAHJEFA-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.93
Rot. Bonds5

About 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one

2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 169138333) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID169138333
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC=C1CC2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)C(=O)Nc1ccccc12
InChIInChI=1S/C20H24N4O3S/c1-15-11-20(17-5-3-4-6-18(17)22-19(20)25)7-8-23(15)13-16-12-21-24(14-16)9-10-28(2,26)27/h3-6,12,14H,1,7-11,13H2,2H3,(H,22,25)
InChIKeySWLFDBCEAHJEFA-UHFFFAOYSA-N
XLogP1.93
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 169138333) is 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one is C=C1CC2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)C(=O)Nc1ccccc12.
What is the InChIKey of 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is SWLFDBCEAHJEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-15-11-20(17-5-3-4-6-18(17)22-19(20)25)7-8-23(15)13-16-12-21-24(14-16)9-10-28(2,26)27/h3-6,12,14H,1,7-11,13H2,2H3,(H,22,25).
What are the key properties of 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 400.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 169138333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).