5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C21H25ClN4O4S — CID 168996384

IUPAC5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cn1)S(C)(=O)=O
InChIInChI=1S/C21H25ClN4O4S/c1-14(31(2,28)29)19-23-12-16(13-24-19)30-10-9-26-7-5-21(6-8-26)17-11-15(22)3-4-18(17)25-20(21)27/h3-4,11-14H,5-10H2,1-2H3,(H,25,27)
InChIKeyZEWQSITVDQJVGP-UHFFFAOYSA-N
MW464.98 g/mol
LogP2.60
Rot. Bonds6

About 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168996384) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168996384
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cn1)S(C)(=O)=O
InChIInChI=1S/C21H25ClN4O4S/c1-14(31(2,28)29)19-23-12-16(13-24-19)30-10-9-26-7-5-21(6-8-26)17-11-15(22)3-4-18(17)25-20(21)27/h3-4,11-14H,5-10H2,1-2H3,(H,25,27)
InChIKeyZEWQSITVDQJVGP-UHFFFAOYSA-N
XLogP2.60
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168996384) is 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CC(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cn1)S(C)(=O)=O.
What is the InChIKey of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is ZEWQSITVDQJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-14(31(2,28)29)19-23-12-16(13-24-19)30-10-9-26-7-5-21(6-8-26)17-11-15(22)3-4-18(17)25-20(21)27/h3-4,11-14H,5-10H2,1-2H3,(H,25,27).
What are the key properties of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 464.98 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).