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

C20H25FN2O2 — CID 118436580

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CCF)c3ccccc13)C2
InChIInChI=1S/C20H25FN2O2/c1-22-14-5-4-6-15(22)12-16(11-14)25-20(24)18-13-23(10-9-21)19-8-3-2-7-17(18)19/h2-3,7-8,13-16H,4-6,9-12H2,1H3
InChIKeyJIWNCNBIECJZAJ-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.78
Rot. Bonds4

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

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate (PubChem CID 118436580) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
PubChem CID118436580
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CCF)c3ccccc13)C2
InChIInChI=1S/C20H25FN2O2/c1-22-14-5-4-6-15(22)12-16(11-14)25-20(24)18-13-23(10-9-21)19-8-3-2-7-17(18)19/h2-3,7-8,13-16H,4-6,9-12H2,1H3
InChIKeyJIWNCNBIECJZAJ-UHFFFAOYSA-N
XLogP3.78
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate (CID 118436580) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate is CN1C2CCCC1CC(OC(=O)c1cn(CCF)c3ccccc13)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
The InChIKey is JIWNCNBIECJZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-22-14-5-4-6-15(22)12-16(11-14)25-20(24)18-13-23(10-9-21)19-8-3-2-7-17(18)19/h2-3,7-8,13-16H,4-6,9-12H2,1H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).