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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Related Compounds

5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
CID 118551953
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-pyridin-3-yl-1H-indol-4-yl)benzonitrile;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
CID 159534314
2-(oxan-4-yloxy)-5-[2-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551900
2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118552158
2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551942
methane;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 159158464
benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973187
5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537627
2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
CID 162202010
2-(oxan-4-yloxy)-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 118537365
2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 163604825

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).