3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate

C18H22N2O5S — CID 118436644

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate
SMILESCCS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C18H22N2O5S/c1-2-26(22,23)20-9-16(15-5-3-4-6-17(15)20)18(21)25-14-7-12-10-24-11-13(8-14)19-12/h3-6,9,12-14,19H,2,7-8,10-11H2,1H3
InChIKeyGSVZJSDTTMFQFH-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.52
Rot. Bonds4

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate (PubChem CID 118436644) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate
PubChem CID118436644
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate
SMILESCCS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C18H22N2O5S/c1-2-26(22,23)20-9-16(15-5-3-4-6-17(15)20)18(21)25-14-7-12-10-24-11-13(8-14)19-12/h3-6,9,12-14,19H,2,7-8,10-11H2,1H3
InChIKeyGSVZJSDTTMFQFH-UHFFFAOYSA-N
XLogP1.52
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate (CID 118436644) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate is CCS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate?
The InChIKey is GSVZJSDTTMFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-2-26(22,23)20-9-16(15-5-3-4-6-17(15)20)18(21)25-14-7-12-10-24-11-13(8-14)19-12/h3-6,9,12-14,19H,2,7-8,10-11H2,1H3.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).