3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate

C20H26N2O5S — CID 118436357

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate
SMILESCC(C)CS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C20H26N2O5S/c1-13(2)12-28(24,25)22-9-18(17-5-3-4-6-19(17)22)20(23)27-16-7-14-10-26-11-15(8-16)21-14/h3-6,9,13-16,21H,7-8,10-12H2,1-2H3
InChIKeyAGILFZOADZMUGL-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.15
Rot. Bonds5

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate (PubChem CID 118436357) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate
PubChem CID118436357
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate
SMILESCC(C)CS(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C20H26N2O5S/c1-13(2)12-28(24,25)22-9-18(17-5-3-4-6-19(17)22)20(23)27-16-7-14-10-26-11-15(8-16)21-14/h3-6,9,13-16,21H,7-8,10-12H2,1-2H3
InChIKeyAGILFZOADZMUGL-UHFFFAOYSA-N
XLogP2.15
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.15
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-(2-methylpropylsulfonyl)indole-3-carboxylate?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate (CID 118436357) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate is CC(C)CS(=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-(2-methylpropylsulfonyl)indole-3-carboxylate?
The InChIKey is AGILFZOADZMUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-13(2)12-28(24,25)22-9-18(17-5-3-4-6-19(17)22)20(23)27-16-7-14-10-26-11-15(8-16)21-14/h3-6,9,13-16,21H,7-8,10-12H2,1-2H3.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.15, 5 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-(2-methylpropylsulfonyl)indole-3-carboxylate is sourced from PubChem (CID 118436357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).