3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one

C26H26F2N2O2 — CID 71695636

IUPAC3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
SMILESO=C(CC(c1ccc(F)cc1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H26F2N2O2/c27-17-6-4-16(5-7-17)20(21-14-29-23-3-1-2-22(28)25(21)23)10-24(31)30-18-8-15-9-19(30)13-26(32,11-15)12-18/h1-7,14-15,18-20,29,32H,8-13H2
InChIKeyUBHIBDMEEMQPOY-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.87
Rot. Bonds4

About 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one

3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one (PubChem CID 71695636) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
PubChem CID71695636
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
SMILESO=C(CC(c1ccc(F)cc1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H26F2N2O2/c27-17-6-4-16(5-7-17)20(21-14-29-23-3-1-2-22(28)25(21)23)10-24(31)30-18-8-15-9-19(30)13-26(32,11-15)12-18/h1-7,14-15,18-20,29,32H,8-13H2
InChIKeyUBHIBDMEEMQPOY-UHFFFAOYSA-N
XLogP4.87
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?
The IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one (CID 71695636) is 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?
The canonical SMILES for 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one is O=C(CC(c1ccc(F)cc1)c1c[nH]c2cccc(F)c12)N1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?
The InChIKey is UBHIBDMEEMQPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c27-17-6-4-16(5-7-17)20(21-14-29-23-3-1-2-22(28)25(21)23)10-24(31)30-18-8-15-9-19(30)13-26(32,11-15)12-18/h1-7,14-15,18-20,29,32H,8-13H2.
What are the key properties of 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one?
3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one has a molecular weight of 436.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1H-indol-3-yl)-3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one is sourced from PubChem (CID 71695636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).