ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate

C24H22N4O4 — CID 102037867

IUPACethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2)c[nH]c1-c1[nH]cc(-c2ccncc2)c1C(=O)OCC
InChIInChI=1S/C24H22N4O4/c1-3-31-23(29)19-17(15-5-9-25-10-6-15)13-27-21(19)22-20(24(30)32-4-2)18(14-28-22)16-7-11-26-12-8-16/h5-14,27-28H,3-4H2,1-2H3
InChIKeyGSDMYOPJNSJCSM-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate

ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 102037867) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID102037867
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Nameethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2)c[nH]c1-c1[nH]cc(-c2ccncc2)c1C(=O)OCC
InChIInChI=1S/C24H22N4O4/c1-3-31-23(29)19-17(15-5-9-25-10-6-15)13-27-21(19)22-20(24(30)32-4-2)18(14-28-22)16-7-11-26-12-8-16/h5-14,27-28H,3-4H2,1-2H3
InChIKeyGSDMYOPJNSJCSM-UHFFFAOYSA-N
XLogP4.49
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate with MolForge

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ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 102037867) is ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccncc2)c[nH]c1-c1[nH]cc(-c2ccncc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is GSDMYOPJNSJCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-3-31-23(29)19-17(15-5-9-25-10-6-15)13-27-21(19)22-20(24(30)32-4-2)18(14-28-22)16-7-11-26-12-8-16/h5-14,27-28H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102037867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).