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

C18H22N2O4S — CID 118436711

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2
InChIInChI=1S/C18H22N2O4S/c1-19-12-7-8-13(19)10-14(9-12)24-18(21)16-11-20(25(2,22)23)17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3
InChIKeyRCERFNPFQJIZPT-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.23
Rot. Bonds3

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate (PubChem CID 118436711) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate
PubChem CID118436711
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2
InChIInChI=1S/C18H22N2O4S/c1-19-12-7-8-13(19)10-14(9-12)24-18(21)16-11-20(25(2,22)23)17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3
InChIKeyRCERFNPFQJIZPT-UHFFFAOYSA-N
XLogP2.23
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.23
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) 1-methylsulfonylindole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate (CID 118436711) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate?
The InChIKey is RCERFNPFQJIZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-19-12-7-8-13(19)10-14(9-12)24-18(21)16-11-20(25(2,22)23)17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.23, 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) 1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).