(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate

C19H22ClFN2O2 — CID 118436364

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(Cl)n(CCF)c3ccccc13)C2
InChIInChI=1S/C19H22ClFN2O2/c1-22-12-6-7-13(22)11-14(10-12)25-19(24)17-15-4-2-3-5-16(15)23(9-8-21)18(17)20/h2-5,12-14H,6-11H2,1H3
InChIKeyJTHWRADDYOPGOY-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.05
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate (PubChem CID 118436364) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
PubChem CID118436364
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(Cl)n(CCF)c3ccccc13)C2
InChIInChI=1S/C19H22ClFN2O2/c1-22-12-6-7-13(22)11-14(10-12)25-19(24)17-15-4-2-3-5-16(15)23(9-8-21)18(17)20/h2-5,12-14H,6-11H2,1H3
InChIKeyJTHWRADDYOPGOY-UHFFFAOYSA-N
XLogP4.05
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate (CID 118436364) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1c(Cl)n(CCF)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
The InChIKey is JTHWRADDYOPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-22-12-6-7-13(22)11-14(10-12)25-19(24)17-15-4-2-3-5-16(15)23(9-8-21)18(17)20/h2-5,12-14H,6-11H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).