ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C26H31FN4O3 — CID 59433660

IUPACethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)c2cccnc2)c2ccc(F)cc23)CC1
InChIInChI=1S/C26H31FN4O3/c1-2-34-25(33)30-12-7-21(8-13-30)29-14-9-26(10-15-29)18-31(23-6-5-20(27)16-22(23)26)24(32)19-4-3-11-28-17-19/h3-6,11,16-17,21H,2,7-10,12-15,18H2,1H3
InChIKeyHDPSMKGLFKOCRS-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.84
Rot. Bonds3

About ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 59433660) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID59433660
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Nameethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)c2cccnc2)c2ccc(F)cc23)CC1
InChIInChI=1S/C26H31FN4O3/c1-2-34-25(33)30-12-7-21(8-13-30)29-14-9-26(10-15-29)18-31(23-6-5-20(27)16-22(23)26)24(32)19-4-3-11-28-17-19/h3-6,11,16-17,21H,2,7-10,12-15,18H2,1H3
InChIKeyHDPSMKGLFKOCRS-UHFFFAOYSA-N
XLogP3.84
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 59433660) is ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)c2cccnc2)c2ccc(F)cc23)CC1.
What is the InChIKey of ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is HDPSMKGLFKOCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-2-34-25(33)30-12-7-21(8-13-30)29-14-9-26(10-15-29)18-31(23-6-5-20(27)16-22(23)26)24(32)19-4-3-11-28-17-19/h3-6,11,16-17,21H,2,7-10,12-15,18H2,1H3.
What are the key properties of ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59433660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).