ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate

C22H24N2O4 — CID 135021728

IUPACethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)c(C)[nH]3)cc2)[nH]c1C
InChIInChI=1S/C22H24N2O4/c1-5-27-21(25)17-11-19(23-13(17)3)15-7-9-16(10-8-15)20-12-18(14(4)24-20)22(26)28-6-2/h7-12,23-24H,5-6H2,1-4H3
InChIKeyVFEFATOBBUFMJT-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.65
Rot. Bonds6

About ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 135021728) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID135021728
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)c(C)[nH]3)cc2)[nH]c1C
InChIInChI=1S/C22H24N2O4/c1-5-27-21(25)17-11-19(23-13(17)3)15-7-9-16(10-8-15)20-12-18(14(4)24-20)22(26)28-6-2/h7-12,23-24H,5-6H2,1-4H3
InChIKeyVFEFATOBBUFMJT-UHFFFAOYSA-N
XLogP4.65
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-5-naphthalen-2-yl-1H-pyrrole-3-carboxylate
CID 135022067
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 2-amino-5-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carboxylate
CID 82365141
ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 14144335
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 2-(2-acetylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144337
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82082007

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 135021728) is ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)c(C)[nH]3)cc2)[nH]c1C.
What is the InChIKey of ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is VFEFATOBBUFMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-5-27-21(25)17-11-19(23-13(17)3)15-7-9-16(10-8-15)20-12-18(14(4)24-20)22(26)28-6-2/h7-12,23-24H,5-6H2,1-4H3.
What are the key properties of ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135021728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).