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

C19H21ClF2N2O2 — CID 90068402

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(Cl)n(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H21ClF2N2O2/c1-23-11-6-7-12(23)9-13(8-11)26-19(25)17-14-4-2-3-5-15(14)24(18(17)20)10-16(21)22/h2-5,11-13,16H,6-10H2,1H3
InChIKeyYQMPLFIFUPEHMG-UHFFFAOYSA-N
MW382.84 g/mol
LogP4.34
Rot. Bonds4

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate (PubChem CID 90068402) has the molecular formula C19H21ClF2N2O2 and a molecular weight of 382.84 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate
PubChem CID90068402
Molecular FormulaC19H21ClF2N2O2
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(Cl)n(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H21ClF2N2O2/c1-23-11-6-7-12(23)9-13(8-11)26-19(25)17-14-4-2-3-5-15(14)24(18(17)20)10-16(21)22/h2-5,11-13,16H,6-10H2,1H3
InChIKeyYQMPLFIFUPEHMG-UHFFFAOYSA-N
XLogP4.34
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
3-Tropanylindole-3-carboxylate methiodide
CID 11957728
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(oxolan-3-yl)indole-3-carboxylate
CID 118436184
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate
CID 118436230
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
CID 118436364
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate
CID 118436431
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436469

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate (CID 90068402) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1c(Cl)n(CC(F)F)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate?
The InChIKey is YQMPLFIFUPEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2O2/c1-23-11-6-7-12(23)9-13(8-11)26-19(25)17-14-4-2-3-5-15(14)24(18(17)20)10-16(21)22/h2-5,11-13,16H,6-10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2,2-difluoroethyl)indole-3-carboxylate has a molecular weight of 382.84 g/mol, XLogP of 4.34, 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-(2,2-difluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 90068402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).