ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

C23H24N2O4 — CID 70687438

IUPACethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C23H24N2O4/c1-3-29-22(26)15-11-19-10-14-21(16-6-12-20(28-2)13-7-16)25(19)18-8-4-17(5-9-18)23(24)27/h4-10,12-14H,3,11,15H2,1-2H3,(H2,24,27)
InChIKeyLQPIEDUQHPISOP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.75
Rot. Bonds8

About ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (PubChem CID 70687438) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
PubChem CID70687438
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C23H24N2O4/c1-3-29-22(26)15-11-19-10-14-21(16-6-12-20(28-2)13-7-16)25(19)18-8-4-17(5-9-18)23(24)27/h4-10,12-14H,3,11,15H2,1-2H3,(H2,24,27)
InChIKeyLQPIEDUQHPISOP-UHFFFAOYSA-N
XLogP3.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (CID 70687438) is ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The InChIKey is LQPIEDUQHPISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-29-22(26)15-11-19-10-14-21(16-6-12-20(28-2)13-7-16)25(19)18-8-4-17(5-9-18)23(24)27/h4-10,12-14H,3,11,15H2,1-2H3,(H2,24,27).
What are the key properties of ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate has a molecular weight of 392.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 70687438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).