methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate

C22H22ClFN2O4 — CID 168996517

IUPACmethyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1F
InChIInChI=1S/C22H22ClFN2O4/c1-29-20(27)16-4-3-15(13-18(16)24)30-11-10-26-8-6-22(7-9-26)17-12-14(23)2-5-19(17)25-21(22)28/h2-5,12-13H,6-11H2,1H3,(H,25,28)
InChIKeyQWTCEVFOWLJVIB-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.63
Rot. Bonds5

About methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate

methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate (PubChem CID 168996517) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate
PubChem CID168996517
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Namemethyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1F
InChIInChI=1S/C22H22ClFN2O4/c1-29-20(27)16-4-3-15(13-18(16)24)30-11-10-26-8-6-22(7-9-26)17-12-14(23)2-5-19(17)25-21(22)28/h2-5,12-13H,6-11H2,1H3,(H,25,28)
InChIKeyQWTCEVFOWLJVIB-UHFFFAOYSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate (CID 168996517) is methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate is COC(=O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1F.
What is the InChIKey of methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate?
The InChIKey is QWTCEVFOWLJVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-29-20(27)16-4-3-15(13-18(16)24)30-11-10-26-8-6-22(7-9-26)17-12-14(23)2-5-19(17)25-21(22)28/h2-5,12-13H,6-11H2,1H3,(H,25,28).
What are the key properties of methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate?
methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate has a molecular weight of 432.88 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-fluorobenzoate is sourced from PubChem (CID 168996517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).