1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate

C17H19FN2O3 — CID 122546933

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(F)c(O)c12
InChIInChI=1S/C17H19FN2O3/c18-12-1-2-13-14(15(12)21)11(9-19-13)16(22)23-10-17-3-6-20(7-4-17)8-5-17/h1-2,9,19,21H,3-8,10H2
InChIKeyALDMWSYDAGLNJF-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.66
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate (PubChem CID 122546933) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
PubChem CID122546933
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(F)c(O)c12
InChIInChI=1S/C17H19FN2O3/c18-12-1-2-13-14(15(12)21)11(9-19-13)16(22)23-10-17-3-6-20(7-4-17)8-5-17/h1-2,9,19,21H,3-8,10H2
InChIKeyALDMWSYDAGLNJF-UHFFFAOYSA-N
XLogP2.66
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 118644649
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 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
CID 129231040
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[2.2.1]heptan-4-ylmethyl 6-methoxy-1H-indole-3-carboxylate
CID 25234507
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
CID 129236266
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
CID 25234348
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate (CID 122546933) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate is O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(F)c(O)c12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate?
The InChIKey is ALDMWSYDAGLNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c18-12-1-2-13-14(15(12)21)11(9-19-13)16(22)23-10-17-3-6-20(7-4-17)8-5-17/h1-2,9,19,21H,3-8,10H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 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-fluoro-4-hydroxy-1H-indole-3-carboxylate is sourced from PubChem (CID 122546933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).