3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C22H27ClN2O4S — CID 71696213

IUPAC3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12
InChIInChI=1S/C22H27ClN2O4S/c1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15/h3-5,12-16,27H,6-11H2,1-2H3
InChIKeyOKJIBPPUDGMQJV-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.50
Rot. Bonds4

About 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 71696213) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID71696213
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12
InChIInChI=1S/C22H27ClN2O4S/c1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15/h3-5,12-16,27H,6-11H2,1-2H3
InChIKeyOKJIBPPUDGMQJV-UHFFFAOYSA-N
XLogP3.50
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 71696213) is 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12.
What is the InChIKey of 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is OKJIBPPUDGMQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15/h3-5,12-16,27H,6-11H2,1-2H3.
What are the key properties of 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 450.99 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 71696213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).