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

C26H27FN2O2 — CID 71695633

IUPAC3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1c[nH]c2cc(F)ccc12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H27FN2O2/c27-18-6-7-21-23(15-28-24(21)10-18)22(17-4-2-1-3-5-17)11-25(30)29-19-8-16-9-20(29)14-26(31,12-16)13-19/h1-7,10,15-16,19-20,22,28,31H,8-9,11-14H2
InChIKeyIOCKQFQCOCSOND-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.73
Rot. Bonds4

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

3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one (PubChem CID 71695633) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 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)-3-phenylpropan-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)-3-phenylpropan-1-one
PubChem CID71695633
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1c[nH]c2cc(F)ccc12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H27FN2O2/c27-18-6-7-21-23(15-28-24(21)10-18)22(17-4-2-1-3-5-17)11-25(30)29-19-8-16-9-20(29)14-26(31,12-16)13-19/h1-7,10,15-16,19-20,22,28,31H,8-9,11-14H2
InChIKeyIOCKQFQCOCSOND-UHFFFAOYSA-N
XLogP4.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.73
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)-3-phenylpropan-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)-3-phenylpropan-1-one (CID 71695633) is 3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-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)-3-phenylpropan-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)-3-phenylpropan-1-one is O=C(CC(c1ccccc1)c1c[nH]c2cc(F)ccc12)N1C2CC3CC1CC(O)(C3)C2.
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)-3-phenylpropan-1-one?
The InChIKey is IOCKQFQCOCSOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-18-6-7-21-23(15-28-24(21)10-18)22(17-4-2-1-3-5-17)11-25(30)29-19-8-16-9-20(29)14-26(31,12-16)13-19/h1-7,10,15-16,19-20,22,28,31H,8-9,11-14H2.
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)-3-phenylpropan-1-one?
3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one has a molecular weight of 418.51 g/mol, XLogP of 4.73, 4 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)-3-phenylpropan-1-one is sourced from PubChem (CID 71695633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).