2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol

C28H31ClF2N4O2 — CID 70866405

IUPAC2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol
SMILESOCC(C1CCN(c2ncc(-c3cc(F)cc(F)c3)o2)CC1)N1CCC2(CC1)CNc1cc(Cl)ccc12
InChIInChI=1S/C28H31ClF2N4O2/c29-20-1-2-23-24(13-20)33-17-28(23)5-9-34(10-6-28)25(16-36)18-3-7-35(8-4-18)27-32-15-26(37-27)19-11-21(30)14-22(31)12-19/h1-2,11-15,18,25,33,36H,3-10,16-17H2
InChIKeyLCGYYZNYYPYACE-UHFFFAOYSA-N
MW529.03 g/mol
LogP5.31
Rot. Bonds5

About 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol

2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol (PubChem CID 70866405) has the molecular formula C28H31ClF2N4O2 and a molecular weight of 529.03 g/mol. Its IUPAC name is 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol
PubChem CID70866405
Molecular FormulaC28H31ClF2N4O2
Molecular Weight529.03 g/mol
Exact Mass528.21
IUPAC Name2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol
SMILESOCC(C1CCN(c2ncc(-c3cc(F)cc(F)c3)o2)CC1)N1CCC2(CC1)CNc1cc(Cl)ccc12
InChIInChI=1S/C28H31ClF2N4O2/c29-20-1-2-23-24(13-20)33-17-28(23)5-9-34(10-6-28)25(16-36)18-3-7-35(8-4-18)27-32-15-26(37-27)19-11-21(30)14-22(31)12-19/h1-2,11-15,18,25,33,36H,3-10,16-17H2
InChIKeyLCGYYZNYYPYACE-UHFFFAOYSA-N
XLogP5.31
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.03
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol?
The IUPAC name of 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol (CID 70866405) is 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol is OCC(C1CCN(c2ncc(-c3cc(F)cc(F)c3)o2)CC1)N1CCC2(CC1)CNc1cc(Cl)ccc12.
What is the InChIKey of 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol?
The InChIKey is LCGYYZNYYPYACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N4O2/c29-20-1-2-23-24(13-20)33-17-28(23)5-9-34(10-6-28)25(16-36)18-3-7-35(8-4-18)27-32-15-26(37-27)19-11-21(30)14-22(31)12-19/h1-2,11-15,18,25,33,36H,3-10,16-17H2.
What are the key properties of 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol?
2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol has a molecular weight of 529.03 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-[1-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 70866405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).