1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate

C20H23F3N2O4 — CID 118644649

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
SMILESCOc1c(OCC(F)(F)F)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
InChIInChI=1S/C20H23F3N2O4/c1-27-17-15(28-12-20(21,22)23)3-2-14-16(17)13(10-24-14)18(26)29-11-19-4-7-25(8-5-19)9-6-19/h2-3,10,24H,4-9,11-12H2,1H3
InChIKeySJONJHHHAKBWCV-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.76
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate (PubChem CID 118644649) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
PubChem CID118644649
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
SMILESCOc1c(OCC(F)(F)F)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
InChIInChI=1S/C20H23F3N2O4/c1-27-17-15(28-12-20(21,22)23)3-2-14-16(17)13(10-24-14)18(26)29-11-19-4-7-25(8-5-19)9-6-19/h2-3,10,24H,4-9,11-12H2,1H3
InChIKeySJONJHHHAKBWCV-UHFFFAOYSA-N
XLogP3.76
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate (CID 118644649) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate is COc1c(OCC(F)(F)F)ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
The InChIKey is SJONJHHHAKBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-27-17-15(28-12-20(21,22)23)3-2-14-16(17)13(10-24-14)18(26)29-11-19-4-7-25(8-5-19)9-6-19/h2-3,10,24H,4-9,11-12H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate is sourced from PubChem (CID 118644649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).