1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate

C19H22F2N2O3 — CID 129231040

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(COC(F)F)cc12
InChIInChI=1S/C19H22F2N2O3/c20-18(21)25-11-13-1-2-16-14(9-13)15(10-22-16)17(24)26-12-19-3-6-23(7-4-19)8-5-19/h1-2,9-10,18,22H,3-8,11-12H2
InChIKeyLTSXXPJONGPQOY-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.55
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate (PubChem CID 129231040) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
PubChem CID129231040
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(COC(F)F)cc12
InChIInChI=1S/C19H22F2N2O3/c20-18(21)25-11-13-1-2-16-14(9-13)15(10-22-16)17(24)26-12-19-3-6-23(7-4-19)8-5-19/h1-2,9-10,18,22H,3-8,11-12H2
InChIKeyLTSXXPJONGPQOY-UHFFFAOYSA-N
XLogP3.55
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate with MolForge

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Related Compounds

1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
CID 25234436
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate
CID 118644696
1-azabicyclo[2.2.2]octan-4-ylmethyl 5,6-dimethoxy-1H-indole-3-carboxylate;hydrochloride
CID 118644720
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methoxy-6-methyl-1H-indole-3-carboxylate
CID 118644571
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
CID 122546933
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-methoxy-1H-indole-3-carboxylate
CID 25234507
1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 118644649
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
CID 129236266
1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate
CID 129236250
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
CID 25234348
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
(2-oxo-2-piperidin-1-ylethyl) 5-bromo-1H-indole-3-carboxylate
CID 55443248

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate (CID 129231040) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate is O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(COC(F)F)cc12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate?
The InChIKey is LTSXXPJONGPQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c20-18(21)25-11-13-1-2-16-14(9-13)15(10-22-16)17(24)26-12-19-3-6-23(7-4-19)8-5-19/h1-2,9-10,18,22H,3-8,11-12H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 129231040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).