ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate

C29H35FN4O3 — CID 70959358

IUPACethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
SMILESCCOC(=O)N1CCCC2CC(N3CCC4(CC3)CN(C(=O)c3ccncc3)c3ccc(F)cc34)CC21
InChIInChI=1S/C29H35FN4O3/c1-2-37-28(36)33-13-3-4-21-16-23(18-26(21)33)32-14-9-29(10-15-32)19-34(25-6-5-22(30)17-24(25)29)27(35)20-7-11-31-12-8-20/h5-8,11-12,17,21,23,26H,2-4,9-10,13-16,18-19H2,1H3
InChIKeyGLRZAPDTMSOWBF-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.61
Rot. Bonds3

About ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate

ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate (PubChem CID 70959358) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
PubChem CID70959358
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Nameethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
SMILESCCOC(=O)N1CCCC2CC(N3CCC4(CC3)CN(C(=O)c3ccncc3)c3ccc(F)cc34)CC21
InChIInChI=1S/C29H35FN4O3/c1-2-37-28(36)33-13-3-4-21-16-23(18-26(21)33)32-14-9-29(10-15-32)19-34(25-6-5-22(30)17-24(25)29)27(35)20-7-11-31-12-8-20/h5-8,11-12,17,21,23,26H,2-4,9-10,13-16,18-19H2,1H3
InChIKeyGLRZAPDTMSOWBF-UHFFFAOYSA-N
XLogP4.61
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate (CID 70959358) is ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate is CCOC(=O)N1CCCC2CC(N3CCC4(CC3)CN(C(=O)c3ccncc3)c3ccc(F)cc34)CC21.
What is the InChIKey of ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The InChIKey is GLRZAPDTMSOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-2-37-28(36)33-13-3-4-21-16-23(18-26(21)33)32-14-9-29(10-15-32)19-34(25-6-5-22(30)17-24(25)29)27(35)20-7-11-31-12-8-20/h5-8,11-12,17,21,23,26H,2-4,9-10,13-16,18-19H2,1H3.
What are the key properties of ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-fluoro-1-(pyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 70959358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).