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

C27H22N4O2 — CID 118537743

IUPAC5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc5[nH]ccc5c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O2/c28-16-20-13-17(2-4-26(20)33-21-7-11-32-12-8-21)22-6-10-30-27-23(22)15-25(31-27)18-1-3-24-19(14-18)5-9-29-24/h1-6,9-10,13-15,21,29H,7-8,11-12H2,(H,30,31)
InChIKeyLARUOSVANYWRFG-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.81
Rot. Bonds4

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

5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537743) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537743
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc5[nH]ccc5c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O2/c28-16-20-13-17(2-4-26(20)33-21-7-11-32-12-8-21)22-6-10-30-27-23(22)15-25(31-27)18-1-3-24-19(14-18)5-9-29-24/h1-6,9-10,13-15,21,29H,7-8,11-12H2,(H,30,31)
InChIKeyLARUOSVANYWRFG-UHFFFAOYSA-N
XLogP5.81
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537743) is 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5[nH]ccc5c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is LARUOSVANYWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c28-16-20-13-17(2-4-26(20)33-21-7-11-32-12-8-21)22-6-10-30-27-23(22)15-25(31-27)18-1-3-24-19(14-18)5-9-29-24/h1-6,9-10,13-15,21,29H,7-8,11-12H2,(H,30,31).
What are the key properties of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).