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

C20H21N3O3S — CID 90068413

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccsn3)c3ccccc13)C2
InChIInChI=1S/C20H21N3O3S/c1-22-13-8-15(9-14(22)12-25-11-13)26-20(24)17-10-23(19-6-7-27-21-19)18-5-3-2-4-16(17)18/h2-7,10,13-15H,8-9,11-12H2,1H3
InChIKeyIMTMGMMJRUWLOU-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.11
Rot. Bonds3

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

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate (PubChem CID 90068413) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate
PubChem CID90068413
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccsn3)c3ccccc13)C2
InChIInChI=1S/C20H21N3O3S/c1-22-13-8-15(9-14(22)12-25-11-13)26-20(24)17-10-23(19-6-7-27-21-19)18-5-3-2-4-16(17)18/h2-7,10,13-15H,8-9,11-12H2,1H3
InChIKeyIMTMGMMJRUWLOU-UHFFFAOYSA-N
XLogP3.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.11
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-(1,2-thiazol-3-yl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate (CID 90068413) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(-c3ccsn3)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate?
The InChIKey is IMTMGMMJRUWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22-13-8-15(9-14(22)12-25-11-13)26-20(24)17-10-23(19-6-7-27-21-19)18-5-3-2-4-16(17)18/h2-7,10,13-15H,8-9,11-12H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.11, 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-(1,2-thiazol-3-yl)indole-3-carboxylate is sourced from PubChem (CID 90068413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).