1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide

C26H25N3O2 — CID 42665774

IUPAC1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
SMILESCCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)NCc3cccnc3)c2C)cc1
InChIInChI=1S/C26H25N3O2/c1-3-31-23-13-11-22(12-14-23)29-19(2)24(16-25(29)21-9-5-4-6-10-21)26(30)28-18-20-8-7-15-27-17-20/h4-17H,3,18H2,1-2H3,(H,28,30)
InChIKeyFMKRSRCNJDFABH-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.18
Rot. Bonds7

About 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide

1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide (PubChem CID 42665774) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
PubChem CID42665774
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
SMILESCCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)NCc3cccnc3)c2C)cc1
InChIInChI=1S/C26H25N3O2/c1-3-31-23-13-11-22(12-14-23)29-19(2)24(16-25(29)21-9-5-4-6-10-21)26(30)28-18-20-8-7-15-27-17-20/h4-17H,3,18H2,1-2H3,(H,28,30)
InChIKeyFMKRSRCNJDFABH-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide (CID 42665774) is 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide is CCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)NCc3cccnc3)c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is FMKRSRCNJDFABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-3-31-23-13-11-22(12-14-23)29-19(2)24(16-25(29)21-9-5-4-6-10-21)26(30)28-18-20-8-7-15-27-17-20/h4-17H,3,18H2,1-2H3,(H,28,30).
What are the key properties of 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide?
1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 42665774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).