(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate

C19H23FN2O4S — CID 118436326

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2
InChIInChI=1S/C19H23FN2O4S/c1-21-13-4-3-5-14(21)10-15(9-13)26-19(23)17-11-22(27(2,24)25)18-7-6-12(20)8-16(17)18/h6-8,11,13-15H,3-5,9-10H2,1-2H3
InChIKeyNHHAGLOYKLNUDA-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.76
Rot. Bonds3

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate (PubChem CID 118436326) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
PubChem CID118436326
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2
InChIInChI=1S/C19H23FN2O4S/c1-21-13-4-3-5-14(21)10-15(9-13)26-19(23)17-11-22(27(2,24)25)18-7-6-12(20)8-16(17)18/h6-8,11,13-15H,3-5,9-10H2,1-2H3
InChIKeyNHHAGLOYKLNUDA-UHFFFAOYSA-N
XLogP2.76
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate (CID 118436326) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate is CN1C2CCCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The InChIKey is NHHAGLOYKLNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-21-13-4-3-5-14(21)10-15(9-13)26-19(23)17-11-22(27(2,24)25)18-7-6-12(20)8-16(17)18/h6-8,11,13-15H,3-5,9-10H2,1-2H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).