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

C21H25FN2O3 — CID 118436431

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(C3CCOC3)c3ccc(F)cc13)C2
InChIInChI=1S/C21H25FN2O3/c1-23-14-3-4-15(23)10-17(9-14)27-21(25)19-11-24(16-6-7-26-12-16)20-5-2-13(22)8-18(19)20/h2,5,8,11,14-17H,3-4,6-7,9-10,12H2,1H3
InChIKeyQPPQWJFQMGBQRR-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.52
Rot. Bonds3

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate (PubChem CID 118436431) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate
PubChem CID118436431
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(C3CCOC3)c3ccc(F)cc13)C2
InChIInChI=1S/C21H25FN2O3/c1-23-14-3-4-15(23)10-17(9-14)27-21(25)19-11-24(16-6-7-26-12-16)20-5-2-13(22)8-18(19)20/h2,5,8,11,14-17H,3-4,6-7,9-10,12H2,1H3
InChIKeyQPPQWJFQMGBQRR-UHFFFAOYSA-N
XLogP3.52
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate (CID 118436431) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(C3CCOC3)c3ccc(F)cc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate?
The InChIKey is QPPQWJFQMGBQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-23-14-3-4-15(23)10-17(9-14)27-21(25)19-11-24(16-6-7-26-12-16)20-5-2-13(22)8-18(19)20/h2,5,8,11,14-17H,3-4,6-7,9-10,12H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(oxolan-3-yl)indole-3-carboxylate is sourced from PubChem (CID 118436431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).