(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate

C19H23FN2O3 — CID 118436235

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CCF)c3ccccc13)C2
InChIInChI=1S/C19H23FN2O3/c1-21-13-8-15(9-14(21)12-24-11-13)25-19(23)17-10-22(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3
InChIKeyQPWGKWSXJPZHOR-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.63
Rot. Bonds4

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate (PubChem CID 118436235) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
PubChem CID118436235
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CCF)c3ccccc13)C2
InChIInChI=1S/C19H23FN2O3/c1-21-13-8-15(9-14(21)12-24-11-13)25-19(23)17-10-22(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3
InChIKeyQPWGKWSXJPZHOR-UHFFFAOYSA-N
XLogP2.63
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate (CID 118436235) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CCF)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
The InChIKey is QPWGKWSXJPZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-21-13-8-15(9-14(21)12-24-11-13)25-19(23)17-10-22(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).