ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate

C24H20N4O3 — CID 54575252

IUPACethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2c[nH]c(=O)c3cc(-c4c[nH]c5ncccc45)cn23)c1
InChIInChI=1S/C24H20N4O3/c1-2-31-24(30)16-6-3-5-15(9-16)10-18-12-27-23(29)21-11-17(14-28(18)21)20-13-26-22-19(20)7-4-8-25-22/h3-9,11-14H,2,10H2,1H3,(H,25,26)(H,27,29)
InChIKeyIQGXFFMZBKXHJX-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.94
Rot. Bonds5

About ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate

ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate (PubChem CID 54575252) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate
PubChem CID54575252
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Nameethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2c[nH]c(=O)c3cc(-c4c[nH]c5ncccc45)cn23)c1
InChIInChI=1S/C24H20N4O3/c1-2-31-24(30)16-6-3-5-15(9-16)10-18-12-27-23(29)21-11-17(14-28(18)21)20-13-26-22-19(20)7-4-8-25-22/h3-9,11-14H,2,10H2,1H3,(H,25,26)(H,27,29)
InChIKeyIQGXFFMZBKXHJX-UHFFFAOYSA-N
XLogP3.94
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate (CID 54575252) is ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate is CCOC(=O)c1cccc(Cc2c[nH]c(=O)c3cc(-c4c[nH]c5ncccc45)cn23)c1.
What is the InChIKey of ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate?
The InChIKey is IQGXFFMZBKXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-31-24(30)16-6-3-5-15(9-16)10-18-12-27-23(29)21-11-17(14-28(18)21)20-13-26-22-19(20)7-4-8-25-22/h3-9,11-14H,2,10H2,1H3,(H,25,26)(H,27,29).
What are the key properties of ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate?
ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate has a molecular weight of 412.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzoate is sourced from PubChem (CID 54575252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).