ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate

C26H29N3O5 — CID 58305741

IUPACethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(NC(=O)COC)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H29N3O5/c1-4-34-25(31)14-11-21-10-13-23(18-5-8-20(9-6-18)28-24(30)16-33-3)29(21)22-12-7-19(26(27)32)15-17(22)2/h5-10,12-13,15H,4,11,14,16H2,1-3H3,(H2,27,32)(H,28,30)
InChIKeyFHXIYAFIOJYBJH-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.63
Rot. Bonds10

About ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate

ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate (PubChem CID 58305741) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate
PubChem CID58305741
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(NC(=O)COC)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C26H29N3O5/c1-4-34-25(31)14-11-21-10-13-23(18-5-8-20(9-6-18)28-24(30)16-33-3)29(21)22-12-7-19(26(27)32)15-17(22)2/h5-10,12-13,15H,4,11,14,16H2,1-3H3,(H2,27,32)(H,28,30)
InChIKeyFHXIYAFIOJYBJH-UHFFFAOYSA-N
XLogP3.63
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate (CID 58305741) is ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(NC(=O)COC)cc2)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate?
The InChIKey is FHXIYAFIOJYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-34-25(31)14-11-21-10-13-23(18-5-8-20(9-6-18)28-24(30)16-33-3)29(21)22-12-7-19(26(27)32)15-17(22)2/h5-10,12-13,15H,4,11,14,16H2,1-3H3,(H2,27,32)(H,28,30).
What are the key properties of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate has a molecular weight of 463.53 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 58305741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).