5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H26N2O4 — CID 118552152

IUPAC5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(C5(O)COC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H26N2O4/c30-16-21-14-20(6-9-28(21)35-23-10-12-33-13-11-23)24-2-1-3-26-25(24)15-27(31-26)19-4-7-22(8-5-19)29(32)17-34-18-29/h1-9,14-15,23,31-32H,10-13,17-18H2
InChIKeyALLUCQCJFYMQHF-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.15
Rot. Bonds5

About 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552152) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118552152
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(C5(O)COC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H26N2O4/c30-16-21-14-20(6-9-28(21)35-23-10-12-33-13-11-23)24-2-1-3-26-25(24)15-27(31-26)19-4-7-22(8-5-19)29(32)17-34-18-29/h1-9,14-15,23,31-32H,10-13,17-18H2
InChIKeyALLUCQCJFYMQHF-UHFFFAOYSA-N
XLogP5.15
TPSA87.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552152) is 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(C5(O)COC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ALLUCQCJFYMQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c30-16-21-14-20(6-9-28(21)35-23-10-12-33-13-11-23)24-2-1-3-26-25(24)15-27(31-26)19-4-7-22(8-5-19)29(32)17-34-18-29/h1-9,14-15,23,31-32H,10-13,17-18H2.
What are the key properties of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 466.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).