5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H27FN2O3 — CID 118552165

IUPAC5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)ccc3[nH]2)cc1
InChIInChI=1S/C29H27FN2O3/c1-29(2,33)21-6-3-18(4-7-21)26-16-23-25(32-26)9-8-24(30)28(23)19-5-10-27(20(15-19)17-31)35-22-11-13-34-14-12-22/h3-10,15-16,22,32-33H,11-14H2,1-2H3
InChIKeyRPFINALKOMKHOT-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.30
Rot. Bonds5

About 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552165) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118552165
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)ccc3[nH]2)cc1
InChIInChI=1S/C29H27FN2O3/c1-29(2,33)21-6-3-18(4-7-21)26-16-23-25(32-26)9-8-24(30)28(23)19-5-10-27(20(15-19)17-31)35-22-11-13-34-14-12-22/h3-10,15-16,22,32-33H,11-14H2,1-2H3
InChIKeyRPFINALKOMKHOT-UHFFFAOYSA-N
XLogP6.30
TPSA78.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552165) is 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)ccc3[nH]2)cc1.
What is the InChIKey of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RPFINALKOMKHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-29(2,33)21-6-3-18(4-7-21)26-16-23-25(32-26)9-8-24(30)28(23)19-5-10-27(20(15-19)17-31)35-22-11-13-34-14-12-22/h3-10,15-16,22,32-33H,11-14H2,1-2H3.
What are the key properties of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 470.54 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).