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

C28H25N5O2 — CID 118537778

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1=O
InChIInChI=1S/C28H25N5O2/c29-18-21-16-20(5-8-26(21)33-11-1-2-27(33)34)23-9-10-30-28-24(23)17-25(31-28)19-3-6-22(7-4-19)32-12-14-35-15-13-32/h3-10,16-17H,1-2,11-15H2,(H,30,31)
InChIKeyJLPOIGULVBDVGS-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.73
Rot. Bonds4

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

5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 118537778) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID118537778
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1=O
InChIInChI=1S/C28H25N5O2/c29-18-21-16-20(5-8-26(21)33-11-1-2-27(33)34)23-9-10-30-28-24(23)17-25(31-28)19-3-6-22(7-4-19)32-12-14-35-15-13-32/h3-10,16-17H,1-2,11-15H2,(H,30,31)
InChIKeyJLPOIGULVBDVGS-UHFFFAOYSA-N
XLogP4.73
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile (CID 118537778) is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1=O.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is JLPOIGULVBDVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c29-18-21-16-20(5-8-26(21)33-11-1-2-27(33)34)23-9-10-30-28-24(23)17-25(31-28)19-3-6-22(7-4-19)32-12-14-35-15-13-32/h3-10,16-17H,1-2,11-15H2,(H,30,31).
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 463.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 118537778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).