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

C28H36N2O4 — CID 101267439

IUPACethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CC)c3CC)cc2)c(CC)c1CC
InChIInChI=1S/C28H36N2O4/c1-7-19-21(9-3)25(27(31)33-11-5)29-23(19)17-13-15-18(16-14-17)24-20(8-2)22(10-4)26(30-24)28(32)34-12-6/h13-16,29-30H,7-12H2,1-6H3
InChIKeyMMJAOHFOCVBYFS-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.28
Rot. Bonds10

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

ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate (PubChem CID 101267439) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
PubChem CID101267439
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Nameethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CC)c3CC)cc2)c(CC)c1CC
InChIInChI=1S/C28H36N2O4/c1-7-19-21(9-3)25(27(31)33-11-5)29-23(19)17-13-15-18(16-14-17)24-20(8-2)22(10-4)26(30-24)28(32)34-12-6/h13-16,29-30H,7-12H2,1-6H3
InChIKeyMMJAOHFOCVBYFS-UHFFFAOYSA-N
XLogP6.28
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 5-[6-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-2-pyridinyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101411468
ethyl 5-[5-[3,4-diethyl-5-(3,4,5-triethyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23591114
ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23404533
ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 139189234
3-[5-ethoxycarbonyl-4-fluoro-2-(4-fluorophenyl)-1H-pyrrol-3-yl]propanoic acid
CID 169229962
ethyl 4-chloro-6-(4-chlorophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 118278384
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate (CID 101267439) is ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CC)c3CC)cc2)c(CC)c1CC.
What is the InChIKey of ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MMJAOHFOCVBYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-7-19-21(9-3)25(27(31)33-11-5)29-23(19)17-13-15-18(16-14-17)24-20(8-2)22(10-4)26(30-24)28(32)34-12-6/h13-16,29-30H,7-12H2,1-6H3.
What are the key properties of ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101267439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).