ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate

C29H29N3O4 — CID 70689499

IUPACethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccncc2)cc1C
InChIInChI=1S/C29H29N3O4/c1-4-36-28(33)14-9-24-8-13-27(21-5-10-25(35-3)11-6-21)32(24)26-12-7-22(19-20(26)2)29(34)31-23-15-17-30-18-16-23/h5-8,10-13,15-19H,4,9,14H2,1-3H3,(H,30,31,34)
InChIKeyZLNMNLJRLIBZRM-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.60
Rot. Bonds9

About ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate

ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate (PubChem CID 70689499) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
PubChem CID70689499
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nameethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccncc2)cc1C
InChIInChI=1S/C29H29N3O4/c1-4-36-28(33)14-9-24-8-13-27(21-5-10-25(35-3)11-6-21)32(24)26-12-7-22(19-20(26)2)29(34)31-23-15-17-30-18-16-23/h5-8,10-13,15-19H,4,9,14H2,1-3H3,(H,30,31,34)
InChIKeyZLNMNLJRLIBZRM-UHFFFAOYSA-N
XLogP5.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
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-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate (CID 70689499) is ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccncc2)cc1C.
What is the InChIKey of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is ZLNMNLJRLIBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-4-36-28(33)14-9-24-8-13-27(21-5-10-25(35-3)11-6-21)32(24)26-12-7-22(19-20(26)2)29(34)31-23-15-17-30-18-16-23/h5-8,10-13,15-19H,4,9,14H2,1-3H3,(H,30,31,34).
What are the key properties of ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate?
ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 483.57 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-methoxyphenyl)-1-[2-methyl-4-(pyridin-4-ylcarbamoyl)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 70689499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).