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

C20H23ClN4O3 — CID 168997807

IUPAC5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2C12CCN(CCOc1cnc(CCO)nc1)CC2
InChIInChI=1S/C20H23ClN4O3/c21-14-1-2-17-16(11-14)20(19(27)24-17)4-6-25(7-5-20)8-10-28-15-12-22-18(3-9-26)23-13-15/h1-2,11-13,26H,3-10H2,(H,24,27)
InChIKeyWKMHQRPNGJLDPC-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.03
Rot. Bonds6

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

5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168997807) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168997807
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)cc2C12CCN(CCOc1cnc(CCO)nc1)CC2
InChIInChI=1S/C20H23ClN4O3/c21-14-1-2-17-16(11-14)20(19(27)24-17)4-6-25(7-5-20)8-10-28-15-12-22-18(3-9-26)23-13-15/h1-2,11-13,26H,3-10H2,(H,24,27)
InChIKeyWKMHQRPNGJLDPC-UHFFFAOYSA-N
XLogP2.03
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.03
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-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168997807) is 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is O=C1Nc2ccc(Cl)cc2C12CCN(CCOc1cnc(CCO)nc1)CC2.
What is the InChIKey of 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is WKMHQRPNGJLDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-14-1-2-17-16(11-14)20(19(27)24-17)4-6-25(7-5-20)8-10-28-15-12-22-18(3-9-26)23-13-15/h1-2,11-13,26H,3-10H2,(H,24,27).
What are the key properties of 5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 402.88 g/mol, XLogP of 2.03, 6 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-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168997807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).