ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate

C25H31FN2O2 — CID 69264401

IUPACethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)CN1CCC2(CC1)CN(C)c1ccc(F)cc12
InChIInChI=1S/C25H31FN2O2/c1-3-30-24(29)20(15-19-7-5-4-6-8-19)17-28-13-11-25(12-14-28)18-27(2)23-10-9-21(26)16-22(23)25/h4-10,16,20H,3,11-15,17-18H2,1-2H3
InChIKeyINSJWUHVXZMTKL-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate

ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate (PubChem CID 69264401) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate
PubChem CID69264401
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Nameethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)CN1CCC2(CC1)CN(C)c1ccc(F)cc12
InChIInChI=1S/C25H31FN2O2/c1-3-30-24(29)20(15-19-7-5-4-6-8-19)17-28-13-11-25(12-14-28)18-27(2)23-10-9-21(26)16-22(23)25/h4-10,16,20H,3,11-15,17-18H2,1-2H3
InChIKeyINSJWUHVXZMTKL-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?
The IUPAC name of ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate (CID 69264401) is ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?
The canonical SMILES for ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate is CCOC(=O)C(Cc1ccccc1)CN1CCC2(CC1)CN(C)c1ccc(F)cc12.
What is the InChIKey of ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?
The InChIKey is INSJWUHVXZMTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-3-30-24(29)20(15-19-7-5-4-6-8-19)17-28-13-11-25(12-14-28)18-27(2)23-10-9-21(26)16-22(23)25/h4-10,16,20H,3,11-15,17-18H2,1-2H3.
What are the key properties of ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?
ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate has a molecular weight of 410.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate is sourced from PubChem (CID 69264401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).