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

C19H22F2N2O2 — CID 118436477

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H22F2N2O2/c1-22-12-6-7-13(22)9-14(8-12)25-19(24)16-10-23(11-18(20)21)17-5-3-2-4-15(16)17/h2-5,10,12-14,18H,6-9,11H2,1H3
InChIKeySKVWBTBHPLXUHO-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.69
Rot. Bonds4

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate (PubChem CID 118436477) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
PubChem CID118436477
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H22F2N2O2/c1-22-12-6-7-13(22)9-14(8-12)25-19(24)16-10-23(11-18(20)21)17-5-3-2-4-15(16)17/h2-5,10,12-14,18H,6-9,11H2,1H3
InChIKeySKVWBTBHPLXUHO-UHFFFAOYSA-N
XLogP3.69
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.69
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) 1-(2,2-difluoroethyl)indole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate (CID 118436477) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate?
The InChIKey is SKVWBTBHPLXUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-22-12-6-7-13(22)9-14(8-12)25-19(24)16-10-23(11-18(20)21)17-5-3-2-4-15(16)17/h2-5,10,12-14,18H,6-9,11H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 3.69, 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) 1-(2,2-difluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 118436477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).