3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one

C25H24FN3O2 — CID 157485524

IUPAC3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one
SMILESCC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(O)cc2n1Cc1cccnc1
InChIInChI=1S/C25H24FN3O2/c1-16(2)25-24(23(31)8-5-17-10-19(26)14-28-12-17)21-7-6-20(30)11-22(21)29(25)15-18-4-3-9-27-13-18/h3-4,6-7,9-14,16,30H,5,8,15H2,1-2H3
InChIKeyBWRAAYQENMOCPC-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.26
Rot. Bonds7

About 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one

3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one (PubChem CID 157485524) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one
PubChem CID157485524
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one
SMILESCC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(O)cc2n1Cc1cccnc1
InChIInChI=1S/C25H24FN3O2/c1-16(2)25-24(23(31)8-5-17-10-19(26)14-28-12-17)21-7-6-20(30)11-22(21)29(25)15-18-4-3-9-27-13-18/h3-4,6-7,9-14,16,30H,5,8,15H2,1-2H3
InChIKeyBWRAAYQENMOCPC-UHFFFAOYSA-N
XLogP5.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one?
The IUPAC name of 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one (CID 157485524) is 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one.
What is the SMILES notation for 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one?
The canonical SMILES for 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one is CC(C)c1c(C(=O)CCc2cncc(F)c2)c2ccc(O)cc2n1Cc1cccnc1.
What is the InChIKey of 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one?
The InChIKey is BWRAAYQENMOCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-16(2)25-24(23(31)8-5-17-10-19(26)14-28-12-17)21-7-6-20(30)11-22(21)29(25)15-18-4-3-9-27-13-18/h3-4,6-7,9-14,16,30H,5,8,15H2,1-2H3.
What are the key properties of 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one?
3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one has a molecular weight of 417.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3-pyridinyl)-1-[6-hydroxy-2-propan-2-yl-1-(pyridin-3-ylmethyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 157485524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).