1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one

C21H26N2O2 — CID 71696017

IUPAC1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O2/c1-13(18-12-22-19-5-3-2-4-17(18)19)6-20(24)23-15-7-14-8-16(23)11-21(25,9-14)10-15/h2-5,12-16,22,25H,6-11H2,1H3
InChIKeyVIDXFBYJFAFKQI-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.57
Rot. Bonds3

About 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one

1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one (PubChem CID 71696017) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one
PubChem CID71696017
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O2/c1-13(18-12-22-19-5-3-2-4-17(18)19)6-20(24)23-15-7-14-8-16(23)11-21(25,9-14)10-15/h2-5,12-16,22,25H,6-11H2,1H3
InChIKeyVIDXFBYJFAFKQI-UHFFFAOYSA-N
XLogP3.57
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one (CID 71696017) is 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one?
The InChIKey is VIDXFBYJFAFKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13(18-12-22-19-5-3-2-4-17(18)19)6-20(24)23-15-7-14-8-16(23)11-21(25,9-14)10-15/h2-5,12-16,22,25H,6-11H2,1H3.
What are the key properties of 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one?
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 71696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).