3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C21H25FN2O2 — CID 71696531

IUPAC3-(6-fluoro-1H-indol-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)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H25FN2O2/c1-12(18-11-23-19-7-14(22)2-3-17(18)19)4-20(25)24-15-5-13-6-16(24)10-21(26,8-13)9-15/h2-3,7,11-13,15-16,23,26H,4-6,8-10H2,1H3
InChIKeySDHWWYYKJJZEJQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.70
Rot. Bonds3

About 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 71696531) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID71696531
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name3-(6-fluoro-1H-indol-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)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H25FN2O2/c1-12(18-11-23-19-7-14(22)2-3-17(18)19)4-20(25)24-15-5-13-6-16(24)10-21(26,8-13)9-15/h2-3,7,11-13,15-16,23,26H,4-6,8-10H2,1H3
InChIKeySDHWWYYKJJZEJQ-UHFFFAOYSA-N
XLogP3.70
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 71696531) is 3-(6-fluoro-1H-indol-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-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-(6-fluoro-1H-indol-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)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is SDHWWYYKJJZEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-12(18-11-23-19-7-14(22)2-3-17(18)19)4-20(25)24-15-5-13-6-16(24)10-21(26,8-13)9-15/h2-3,7,11-13,15-16,23,26H,4-6,8-10H2,1H3.
What are the key properties of 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 356.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 71696531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).