(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate

C18H22N2O5S — CID 118436486

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2
InChIInChI=1S/C18H22N2O5S/c1-19-12-7-14(8-13(19)11-24-10-12)25-18(21)16-9-20(26(2,22)23)17-6-4-3-5-15(16)17/h3-6,9,12-14H,7-8,10-11H2,1-2H3
InChIKeyIFRCTYPSEWNMNE-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.47
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate (PubChem CID 118436486) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate
PubChem CID118436486
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2
InChIInChI=1S/C18H22N2O5S/c1-19-12-7-14(8-13(19)11-24-10-12)25-18(21)16-9-20(26(2,22)23)17-6-4-3-5-15(16)17/h3-6,9,12-14H,7-8,10-11H2,1-2H3
InChIKeyIFRCTYPSEWNMNE-UHFFFAOYSA-N
XLogP1.47
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate (CID 118436486) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate?
The InChIKey is IFRCTYPSEWNMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-19-12-7-14(8-13(19)11-24-10-12)25-18(21)16-9-20(26(2,22)23)17-6-4-3-5-15(16)17/h3-6,9,12-14H,7-8,10-11H2,1-2H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).