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

C29H28N4O3 — CID 118537419

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1
InChIInChI=1S/C29H28N4O3/c30-18-22-16-21(5-8-28(22)36-24-2-1-13-35-19-24)25-9-10-31-29-26(25)17-27(32-29)20-3-6-23(7-4-20)33-11-14-34-15-12-33/h3-10,16-17,24H,1-2,11-15,19H2,(H,31,32)
InChIKeyYXPICBMCYAKVMM-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.16
Rot. Bonds5

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

5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile (PubChem CID 118537419) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile
PubChem CID118537419
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1
InChIInChI=1S/C29H28N4O3/c30-18-22-16-21(5-8-28(22)36-24-2-1-13-35-19-24)25-9-10-31-29-26(25)17-27(32-29)20-3-6-23(7-4-20)33-11-14-34-15-12-33/h3-10,16-17,24H,1-2,11-15,19H2,(H,31,32)
InChIKeyYXPICBMCYAKVMM-UHFFFAOYSA-N
XLogP5.16
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile (CID 118537419) is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The InChIKey is YXPICBMCYAKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c30-18-22-16-21(5-8-28(22)36-24-2-1-13-35-19-24)25-9-10-31-29-26(25)17-27(32-29)20-3-6-23(7-4-20)33-11-14-34-15-12-33/h3-10,16-17,24H,1-2,11-15,19H2,(H,31,32).
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile is sourced from PubChem (CID 118537419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).