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

C20H26N4O3S — CID 170109485

IUPAC2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1CC2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)C(=O)Nc1ccccc12
InChIInChI=1S/C20H26N4O3S/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/h3-6,12,14-15H,7-11,13H2,1-2H3,(H,22,25)
InChIKeyJMDFNGSTTVPNNJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.80
Rot. Bonds5

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

2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 170109485) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID170109485
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1CC2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)C(=O)Nc1ccccc12
InChIInChI=1S/C20H26N4O3S/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/h3-6,12,14-15H,7-11,13H2,1-2H3,(H,22,25)
InChIKeyJMDFNGSTTVPNNJ-UHFFFAOYSA-N
XLogP1.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2'-methylidene-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169138333
(2'S,3R)-5-chloro-1,2'-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[indole-3,4'-piperidine]-2-one
CID 169138293
(2'S)-2-chloro-2',7-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 176762372
5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137887
(2'S,7R)-2,3-dichloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139194
5-chloro-7-(hydroxymethyl)-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137856
(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139244
(2'S,7R)-2-chloro-3-(methoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139729
5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138385
[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate
CID 176655612
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076
2'-methylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 59069770

Frequently Asked Questions

What is the IUPAC name of 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 170109485) is 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one is CC1CC2(CCN1Cc1cnn(CCS(C)(=O)=O)c1)C(=O)Nc1ccccc12.
What is the InChIKey of 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is JMDFNGSTTVPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/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/h3-6,12,14-15H,7-11,13H2,1-2H3,(H,22,25).
What are the key properties of 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one?
2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 402.52 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 170109485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).