5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide

C23H26N2O — CID 2742296

IUPAC5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H26N2O/c1-16-11-13-18(14-12-16)24-22(26)20-15-21(23(3,4)5)25(17(20)2)19-9-7-6-8-10-19/h6-15H,1-5H3,(H,24,26)
InChIKeyLXLZHUILFLWAPX-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.64
Rot. Bonds3

About 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide

5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide (PubChem CID 2742296) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
PubChem CID2742296
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H26N2O/c1-16-11-13-18(14-12-16)24-22(26)20-15-21(23(3,4)5)25(17(20)2)19-9-7-6-8-10-19/h6-15H,1-5H3,(H,24,26)
InChIKeyLXLZHUILFLWAPX-UHFFFAOYSA-N
XLogP5.64
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide (CID 2742296) is 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide?
The InChIKey is LXLZHUILFLWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-16-11-13-18(14-12-16)24-22(26)20-15-21(23(3,4)5)25(17(20)2)19-9-7-6-8-10-19/h6-15H,1-5H3,(H,24,26).
What are the key properties of 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide?
5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 2742296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).