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

C21H27FN2O2 — CID 118436469

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)OC2CC3CCCC(C2)N3C)c2ccccc2n1CCF
InChIInChI=1S/C21H27FN2O2/c1-14-20(18-8-3-4-9-19(18)24(14)11-10-22)21(25)26-17-12-15-6-5-7-16(13-17)23(15)2/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3
InChIKeyPAFKEMDUIAFUOD-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.09
Rot. Bonds4

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

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate (PubChem CID 118436469) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
PubChem CID118436469
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)OC2CC3CCCC(C2)N3C)c2ccccc2n1CCF
InChIInChI=1S/C21H27FN2O2/c1-14-20(18-8-3-4-9-19(18)24(14)11-10-22)21(25)26-17-12-15-6-5-7-16(13-17)23(15)2/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3
InChIKeyPAFKEMDUIAFUOD-UHFFFAOYSA-N
XLogP4.09
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.09
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)-2-methylindole-3-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate (CID 118436469) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate is Cc1c(C(=O)OC2CC3CCCC(C2)N3C)c2ccccc2n1CCF.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate?
The InChIKey is PAFKEMDUIAFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-14-20(18-8-3-4-9-19(18)24(14)11-10-22)21(25)26-17-12-15-6-5-7-16(13-17)23(15)2/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 4.09, 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)-2-methylindole-3-carboxylate is sourced from PubChem (CID 118436469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).