ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H31F2N3O3 — CID 59433398

IUPACethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1c(F)cc(F)cc13)C2
InChIInChI=1S/C24H31F2N3O3/c1-3-32-23(31)29-17-4-5-18(29)13-19(12-17)27-8-6-24(7-9-27)14-28(15(2)30)22-20(24)10-16(25)11-21(22)26/h10-11,17-19H,3-9,12-14H2,1-2H3
InChIKeyXXZIIPWFVMWDFY-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.82
Rot. Bonds2

About ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433398) has the molecular formula C24H31F2N3O3 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59433398
Molecular FormulaC24H31F2N3O3
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Nameethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1c(F)cc(F)cc13)C2
InChIInChI=1S/C24H31F2N3O3/c1-3-32-23(31)29-17-4-5-18(29)13-19(12-17)27-8-6-24(7-9-27)14-28(15(2)30)22-20(24)10-16(25)11-21(22)26/h10-11,17-19H,3-9,12-14H2,1-2H3
InChIKeyXXZIIPWFVMWDFY-UHFFFAOYSA-N
XLogP3.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
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 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433398) is ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1c(F)cc(F)cc13)C2.
What is the InChIKey of ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XXZIIPWFVMWDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O3/c1-3-32-23(31)29-17-4-5-18(29)13-19(12-17)27-8-6-24(7-9-27)14-28(15(2)30)22-20(24)10-16(25)11-21(22)26/h10-11,17-19H,3-9,12-14H2,1-2H3.
What are the key properties of ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 447.53 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 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).