2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C28H27N3O5 — CID 72705619

IUPAC2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc(OC)c1OC
InChIInChI=1S/C28H27N3O5/c1-32-25-12-18(13-26(33-2)27(25)34-3)20-11-22-23(16-31-28(22)30-15-20)17-4-5-24(19(10-17)14-29)36-21-6-8-35-9-7-21/h4-5,10-13,15-16,21H,6-9H2,1-3H3,(H,30,31)
InChIKeyXEQOKYXIRCDRNZ-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.35
Rot. Bonds7

About 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 72705619) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID72705619
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc(OC)c1OC
InChIInChI=1S/C28H27N3O5/c1-32-25-12-18(13-26(33-2)27(25)34-3)20-11-22-23(16-31-28(22)30-15-20)17-4-5-24(19(10-17)14-29)36-21-6-8-35-9-7-21/h4-5,10-13,15-16,21H,6-9H2,1-3H3,(H,30,31)
InChIKeyXEQOKYXIRCDRNZ-UHFFFAOYSA-N
XLogP5.35
TPSA98.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole
CID 46236221
AAK1-IN-21b
CID 138393295
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
CID 9842682
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 46234188
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 46234349
3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57598055
5-(3,4-Dimethoxyphenyl)-3-(phenylethynyl)-1H-pyrrolo[2,3-b]pyridine
CID 57891796
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699896
5-(3,4-Dimethoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 59699998
3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 60155892
3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
CID 60155994

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 72705619) is 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is COc1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc(OC)c1OC.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is XEQOKYXIRCDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-32-25-12-18(13-26(33-2)27(25)34-3)20-11-22-23(16-31-28(22)30-15-20)17-4-5-24(19(10-17)14-29)36-21-6-8-35-9-7-21/h4-5,10-13,15-16,21H,6-9H2,1-3H3,(H,30,31).
What are the key properties of 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 485.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 72705619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).