methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate

C25H26ClF3N2O5 — CID 168996438

IUPACmethyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OCCN2CCC3(CC2)C(=O)N(CCO)c2ccc(Cl)cc23)cc1C(F)(F)F
InChIInChI=1S/C25H26ClF3N2O5/c1-35-22(33)18-4-3-17(15-19(18)25(27,28)29)36-13-11-30-8-6-24(7-9-30)20-14-16(26)2-5-21(20)31(10-12-32)23(24)34/h2-5,14-15,32H,6-13H2,1H3
InChIKeyUCWDBFJQLQENQC-UHFFFAOYSA-N
MW526.94 g/mol
LogP3.90
Rot. Bonds7

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

methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate (PubChem CID 168996438) has the molecular formula C25H26ClF3N2O5 and a molecular weight of 526.94 g/mol. Its IUPAC name is methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate
PubChem CID168996438
Molecular FormulaC25H26ClF3N2O5
Molecular Weight526.94 g/mol
Exact Mass526.15
IUPAC Namemethyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OCCN2CCC3(CC2)C(=O)N(CCO)c2ccc(Cl)cc23)cc1C(F)(F)F
InChIInChI=1S/C25H26ClF3N2O5/c1-35-22(33)18-4-3-17(15-19(18)25(27,28)29)36-13-11-30-8-6-24(7-9-30)20-14-16(26)2-5-21(20)31(10-12-32)23(24)34/h2-5,14-15,32H,6-13H2,1H3
InChIKeyUCWDBFJQLQENQC-UHFFFAOYSA-N
XLogP3.90
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate (CID 168996438) is methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(OCCN2CCC3(CC2)C(=O)N(CCO)c2ccc(Cl)cc23)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate?
The InChIKey is UCWDBFJQLQENQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5/c1-35-22(33)18-4-3-17(15-19(18)25(27,28)29)36-13-11-30-8-6-24(7-9-30)20-14-16(26)2-5-21(20)31(10-12-32)23(24)34/h2-5,14-15,32H,6-13H2,1H3.
What are the key properties of methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate?
methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate has a molecular weight of 526.94 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-chloro-1-(2-hydroxyethyl)-2-oxospiro[indole-3,4'-piperidine]-1'-yl]ethoxy]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 168996438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).