(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate

C18H21FN2O4S — CID 118436737

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2
InChIInChI=1S/C18H21FN2O4S/c1-20-12-4-5-13(20)9-14(8-12)25-18(22)16-10-21(26(2,23)24)17-6-3-11(19)7-15(16)17/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3
InChIKeyXBCUJRRSTVBXQA-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.37
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate (PubChem CID 118436737) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
PubChem CID118436737
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2
InChIInChI=1S/C18H21FN2O4S/c1-20-12-4-5-13(20)9-14(8-12)25-18(22)16-10-21(26(2,23)24)17-6-3-11(19)7-15(16)17/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3
InChIKeyXBCUJRRSTVBXQA-UHFFFAOYSA-N
XLogP2.37
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8-methyl-8-azabicyclo[3.2.1]octan-3-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 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate (CID 118436737) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccc(F)cc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
The InChIKey is XBCUJRRSTVBXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-20-12-4-5-13(20)9-14(8-12)25-18(22)16-10-21(26(2,23)24)17-6-3-11(19)7-15(16)17/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).