3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate

C19H24N2O5S — CID 118436504

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate
SMILESCC(C)S(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C19H24N2O5S/c1-12(2)27(23,24)21-9-17(16-5-3-4-6-18(16)21)19(22)26-15-7-13-10-25-11-14(8-15)20-13/h3-6,9,12-15,20H,7-8,10-11H2,1-2H3
InChIKeyUVRRDERPPXRLMV-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.90
Rot. Bonds4

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate (PubChem CID 118436504) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate
PubChem CID118436504
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate
SMILESCC(C)S(=O)(=O)n1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C19H24N2O5S/c1-12(2)27(23,24)21-9-17(16-5-3-4-6-18(16)21)19(22)26-15-7-13-10-25-11-14(8-15)20-13/h3-6,9,12-15,20H,7-8,10-11H2,1-2H3
InChIKeyUVRRDERPPXRLMV-UHFFFAOYSA-N
XLogP1.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.90
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-propan-2-ylsulfonylindole-3-carboxylate?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate (CID 118436504) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate is CC(C)S(=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-propan-2-ylsulfonylindole-3-carboxylate?
The InChIKey is UVRRDERPPXRLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12(2)27(23,24)21-9-17(16-5-3-4-6-18(16)21)19(22)26-15-7-13-10-25-11-14(8-15)20-13/h3-6,9,12-15,20H,7-8,10-11H2,1-2H3.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 1.90, 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-propan-2-ylsulfonylindole-3-carboxylate is sourced from PubChem (CID 118436504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).