[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C18H17IN2O5 — CID 55443919

IUPAC[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(I)o1)OCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H17IN2O5/c19-16-5-3-13(26-16)4-6-17(23)25-11-15(22)12-9-14(20-10-12)18(24)21-7-1-2-8-21/h3-6,9-10,20H,1-2,7-8,11H2/b6-4+
InChIKeyMOSFJCARCJKZCC-GQCTYLIASA-N
MW468.25 g/mol
LogP2.89
Rot. Bonds6

About [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55443919) has the molecular formula C18H17IN2O5 and a molecular weight of 468.25 g/mol. Its IUPAC name is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55443919
Molecular FormulaC18H17IN2O5
Molecular Weight468.25 g/mol
Exact Mass468.02
IUPAC Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(I)o1)OCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H17IN2O5/c19-16-5-3-13(26-16)4-6-17(23)25-11-15(22)12-9-14(20-10-12)18(24)21-7-1-2-8-21/h3-6,9-10,20H,1-2,7-8,11H2/b6-4+
InChIKeyMOSFJCARCJKZCC-GQCTYLIASA-N
XLogP2.89
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55443919) is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(I)o1)OCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is MOSFJCARCJKZCC-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17IN2O5/c19-16-5-3-13(26-16)4-6-17(23)25-11-15(22)12-9-14(20-10-12)18(24)21-7-1-2-8-21/h3-6,9-10,20H,1-2,7-8,11H2/b6-4+.
What are the key properties of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 468.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55443919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).