4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C23H19N5O2 — CID 155552697

IUPAC4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIInChI=1S/C23H19N5O2/c24-22(30)18-4-2-17(3-5-18)20-14-28-23-19(20)11-16(13-27-23)1-6-21(29)26-12-15-7-9-25-10-8-15/h1-11,13-14H,12H2,(H2,24,30)(H,26,29)(H,27,28)/b6-1+
InChIKeyGSYVGTMVABYONE-LZCJLJQNSA-N
MW397.44 g/mol
LogP3.05
Rot. Bonds6

About 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 155552697) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID155552697
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIInChI=1S/C23H19N5O2/c24-22(30)18-4-2-17(3-5-18)20-14-28-23-19(20)11-16(13-27-23)1-6-21(29)26-12-15-7-9-25-10-8-15/h1-11,13-14H,12H2,(H2,24,30)(H,26,29)(H,27,28)/b6-1+
InChIKeyGSYVGTMVABYONE-LZCJLJQNSA-N
XLogP3.05
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 155552697) is 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is NC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1.
What is the InChIKey of 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is GSYVGTMVABYONE-LZCJLJQNSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-22(30)18-4-2-17(3-5-18)20-14-28-23-19(20)11-16(13-27-23)1-6-21(29)26-12-15-7-9-25-10-8-15/h1-11,13-14H,12H2,(H2,24,30)(H,26,29)(H,27,28)/b6-1+.
What are the key properties of 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 397.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 155552697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).