ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate

C27H36F3N3O3 — CID 58815757

IUPACethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC4(CC3)CN(C(C)=O)c3c(C(F)(F)F)cccc34)CCC1CC2
InChIInChI=1S/C27H36F3N3O3/c1-3-36-25(35)33-20-9-7-19(8-10-21(33)12-11-20)31-15-13-26(14-16-31)17-32(18(2)34)24-22(26)5-4-6-23(24)27(28,29)30/h4-6,19-21H,3,7-17H2,1-2H3
InChIKeyKEVYWOIHVRVBGP-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.34
Rot. Bonds2

About ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate

ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate (PubChem CID 58815757) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate
PubChem CID58815757
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Nameethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC4(CC3)CN(C(C)=O)c3c(C(F)(F)F)cccc34)CCC1CC2
InChIInChI=1S/C27H36F3N3O3/c1-3-36-25(35)33-20-9-7-19(8-10-21(33)12-11-20)31-15-13-26(14-16-31)17-32(18(2)34)24-22(26)5-4-6-23(24)27(28,29)30/h4-6,19-21H,3,7-17H2,1-2H3
InChIKeyKEVYWOIHVRVBGP-UHFFFAOYSA-N
XLogP5.34
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate?
The IUPAC name of ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate (CID 58815757) is ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate.
What is the SMILES notation for ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate?
The canonical SMILES for ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate is CCOC(=O)N1C2CCC(N3CCC4(CC3)CN(C(C)=O)c3c(C(F)(F)F)cccc34)CCC1CC2.
What is the InChIKey of ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate?
The InChIKey is KEVYWOIHVRVBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3/c1-3-36-25(35)33-20-9-7-19(8-10-21(33)12-11-20)31-15-13-26(14-16-31)17-32(18(2)34)24-22(26)5-4-6-23(24)27(28,29)30/h4-6,19-21H,3,7-17H2,1-2H3.
What are the key properties of ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate?
ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate is sourced from PubChem (CID 58815757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).