5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide

C23H26N2O2 — CID 2742298

IUPAC5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(C(C)(C)C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C23H26N2O2/c1-16-20(22(26)24-17-10-9-13-19(14-17)27-5)15-21(23(2,3)4)25(16)18-11-7-6-8-12-18/h6-15H,1-5H3,(H,24,26)
InChIKeyCOIULMZXEUXVJB-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.34
Rot. Bonds4

About 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide

5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide (PubChem CID 2742298) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide
PubChem CID2742298
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(C(C)(C)C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C23H26N2O2/c1-16-20(22(26)24-17-10-9-13-19(14-17)27-5)15-21(23(2,3)4)25(16)18-11-7-6-8-12-18/h6-15H,1-5H3,(H,24,26)
InChIKeyCOIULMZXEUXVJB-UHFFFAOYSA-N
XLogP5.34
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide (CID 2742298) is 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide is COc1cccc(NC(=O)c2cc(C(C)(C)C)n(-c3ccccc3)c2C)c1.
What is the InChIKey of 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is COIULMZXEUXVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16-20(22(26)24-17-10-9-13-19(14-17)27-5)15-21(23(2,3)4)25(16)18-11-7-6-8-12-18/h6-15H,1-5H3,(H,24,26).
What are the key properties of 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide?
5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 2742298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).