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

C23H27ClN4O3 — CID 168996612

IUPAC5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1(O)CC(c2ncc(OCCN3CCC4(CC3)C(=O)Nc3ccc(Cl)cc34)cn2)C1
InChIInChI=1S/C23H27ClN4O3/c1-22(30)11-15(12-22)20-25-13-17(14-26-20)31-9-8-28-6-4-23(5-7-28)18-10-16(24)2-3-19(18)27-21(23)29/h2-3,10,13-15,30H,4-9,11-12H2,1H3,(H,27,29)
InChIKeyZGUBGSLTGGNZAT-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.12
Rot. Bonds5

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

5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168996612) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168996612
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCC1(O)CC(c2ncc(OCCN3CCC4(CC3)C(=O)Nc3ccc(Cl)cc34)cn2)C1
InChIInChI=1S/C23H27ClN4O3/c1-22(30)11-15(12-22)20-25-13-17(14-26-20)31-9-8-28-6-4-23(5-7-28)18-10-16(24)2-3-19(18)27-21(23)29/h2-3,10,13-15,30H,4-9,11-12H2,1H3,(H,27,29)
InChIKeyZGUBGSLTGGNZAT-UHFFFAOYSA-N
XLogP3.12
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168996612) is 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CC1(O)CC(c2ncc(OCCN3CCC4(CC3)C(=O)Nc3ccc(Cl)cc34)cn2)C1.
What is the InChIKey of 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is ZGUBGSLTGGNZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-22(30)11-15(12-22)20-25-13-17(14-26-20)31-9-8-28-6-4-23(5-7-28)18-10-16(24)2-3-19(18)27-21(23)29/h2-3,10,13-15,30H,4-9,11-12H2,1H3,(H,27,29).
What are the key properties of 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 442.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).