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

C25H35FN4O3 — CID 11597763

IUPACethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)N2CCCC2)c2ccc(F)cc23)CC1
InChIInChI=1S/C25H35FN4O3/c1-2-33-24(32)29-13-7-20(8-14-29)27-15-9-25(10-16-27)18-30(23(31)28-11-3-4-12-28)22-6-5-19(26)17-21(22)25/h5-6,17,20H,2-4,7-16,18H2,1H3
InChIKeyDTMJINIWIBUFGJ-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.82
Rot. Bonds2

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

ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 11597763) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID11597763
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Nameethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)N2CCCC2)c2ccc(F)cc23)CC1
InChIInChI=1S/C25H35FN4O3/c1-2-33-24(32)29-13-7-20(8-14-29)27-15-9-25(10-16-27)18-30(23(31)28-11-3-4-12-28)22-6-5-19(26)17-21(22)25/h5-6,17,20H,2-4,7-16,18H2,1H3
InChIKeyDTMJINIWIBUFGJ-UHFFFAOYSA-N
XLogP3.82
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 11597763) is ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)N2CCCC2)c2ccc(F)cc23)CC1.
What is the InChIKey of ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is DTMJINIWIBUFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-2-33-24(32)29-13-7-20(8-14-29)27-15-9-25(10-16-27)18-30(23(31)28-11-3-4-12-28)22-6-5-19(26)17-21(22)25/h5-6,17,20H,2-4,7-16,18H2,1H3.
What are the key properties of ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11597763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).