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

C18H21ClN2O4S — CID 118436230

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(Cl)n(S(C)(=O)=O)c3ccccc13)C2
InChIInChI=1S/C18H21ClN2O4S/c1-20-11-7-8-12(20)10-13(9-11)25-18(22)16-14-5-3-4-6-15(14)21(17(16)19)26(2,23)24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyYZDZBXHIYUZUIJ-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.88
Rot. Bonds3

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate (PubChem CID 118436230) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate
PubChem CID118436230
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(Cl)n(S(C)(=O)=O)c3ccccc13)C2
InChIInChI=1S/C18H21ClN2O4S/c1-20-11-7-8-12(20)10-13(9-11)25-18(22)16-14-5-3-4-6-15(14)21(17(16)19)26(2,23)24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyYZDZBXHIYUZUIJ-UHFFFAOYSA-N
XLogP2.88
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylsulfonylindole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate (CID 118436230) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1c(Cl)n(S(C)(=O)=O)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate?
The InChIKey is YZDZBXHIYUZUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-20-11-7-8-12(20)10-13(9-11)25-18(22)16-14-5-3-4-6-15(14)21(17(16)19)26(2,23)24/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-methylsulfonylindole-3-carboxylate has a molecular weight of 396.90 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).