(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate

C18H21FN2O5S — CID 118436607

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2
InChIInChI=1S/C18H21FN2O5S/c1-20-12-6-14(7-13(20)10-25-9-12)26-18(22)16-8-21(27(2,23)24)17-4-3-11(19)5-15(16)17/h3-5,8,12-14H,6-7,9-10H2,1-2H3
InChIKeyVSXCBNQWFRDHOI-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.61
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate (PubChem CID 118436607) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
PubChem CID118436607
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2
InChIInChI=1S/C18H21FN2O5S/c1-20-12-6-14(7-13(20)10-25-9-12)26-18(22)16-8-21(27(2,23)24)17-4-3-11(19)5-15(16)17/h3-5,8,12-14H,6-7,9-10H2,1-2H3
InChIKeyVSXCBNQWFRDHOI-UHFFFAOYSA-N
XLogP1.61
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate (CID 118436607) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The InChIKey is VSXCBNQWFRDHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-20-12-6-14(7-13(20)10-25-9-12)26-18(22)16-8-21(27(2,23)24)17-4-3-11(19)5-15(16)17/h3-5,8,12-14H,6-7,9-10H2,1-2H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).