ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

C21H27N3O5 — CID 33377344

IUPACethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NCCNC(=O)c2ccco2)c(C)n(CC)c1C
InChIInChI=1S/C21H27N3O5/c1-5-24-14(3)16(19(15(24)4)21(27)28-6-2)9-10-18(25)22-11-12-23-20(26)17-8-7-13-29-17/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,25)(H,23,26)/b10-9+
InChIKeyZWTJPLBRWREEPY-MDZDMXLPSA-N
MW401.46 g/mol
LogP2.45
Rot. Bonds9

About ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 33377344) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID33377344
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NCCNC(=O)c2ccco2)c(C)n(CC)c1C
InChIInChI=1S/C21H27N3O5/c1-5-24-14(3)16(19(15(24)4)21(27)28-6-2)9-10-18(25)22-11-12-23-20(26)17-8-7-13-29-17/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,25)(H,23,26)/b10-9+
InChIKeyZWTJPLBRWREEPY-MDZDMXLPSA-N
XLogP2.45
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (CID 33377344) is ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)NCCNC(=O)c2ccco2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZWTJPLBRWREEPY-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-24-14(3)16(19(15(24)4)21(27)28-6-2)9-10-18(25)22-11-12-23-20(26)17-8-7-13-29-17/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,25)(H,23,26)/b10-9+.
What are the key properties of ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 33377344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).