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

C23H27ClN4O4S — CID 170064712

IUPAC5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC=CC(C)(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cn1)S(C)(=O)=O
InChIInChI=1S/C23H27ClN4O4S/c1-4-22(2,33(3,30)31)20-25-14-17(15-26-20)32-12-11-28-9-7-23(8-10-28)18-13-16(24)5-6-19(18)27-21(23)29/h4-6,13-15H,1,7-12H2,2-3H3,(H,27,29)
InChIKeyQXOSUQSWQDXBFH-UHFFFAOYSA-N
MW491.01 g/mol
LogP2.94
Rot. Bonds7

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

5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 170064712) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID170064712
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC=CC(C)(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cn1)S(C)(=O)=O
InChIInChI=1S/C23H27ClN4O4S/c1-4-22(2,33(3,30)31)20-25-14-17(15-26-20)32-12-11-28-9-7-23(8-10-28)18-13-16(24)5-6-19(18)27-21(23)29/h4-6,13-15H,1,7-12H2,2-3H3,(H,27,29)
InChIKeyQXOSUQSWQDXBFH-UHFFFAOYSA-N
XLogP2.94
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 170064712) is 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is C=CC(C)(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cn1)S(C)(=O)=O.
What is the InChIKey of 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is QXOSUQSWQDXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-4-22(2,33(3,30)31)20-25-14-17(15-26-20)32-12-11-28-9-7-23(8-10-28)18-13-16(24)5-6-19(18)27-21(23)29/h4-6,13-15H,1,7-12H2,2-3H3,(H,27,29).
What are the key properties of 5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 491.01 g/mol, XLogP of 2.94, 7 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-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 170064712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).