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

C29H28N2O3 — CID 118551870

IUPAC5-[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)cccc3[nH]2)cc1
InChIInChI=1S/C29H28N2O3/c1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23/h3-11,16-17,23,31-32H,12-15H2,1-2H3
InChIKeyXSALIMKANFWAAC-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.16
Rot. Bonds5

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

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551870) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551870
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name5-[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)cccc3[nH]2)cc1
InChIInChI=1S/C29H28N2O3/c1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23/h3-11,16-17,23,31-32H,12-15H2,1-2H3
InChIKeyXSALIMKANFWAAC-UHFFFAOYSA-N
XLogP6.16
TPSA78.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551870) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[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)cccc3[nH]2)cc1.
What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is XSALIMKANFWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23/h3-11,16-17,23,31-32H,12-15H2,1-2H3.
What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 452.55 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).