[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate

C23H24N2O3 — CID 7776708

IUPAC[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24N2O3/c1-15(2)18-8-10-19(11-9-18)25-16(3)13-20(17(25)4)22(26)14-28-23(27)21-7-5-6-12-24-21/h5-13,15H,14H2,1-4H3
InChIKeyXCZVKAJRONQBLO-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.65
Rot. Bonds6

About [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate

[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776708) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776708
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24N2O3/c1-15(2)18-8-10-19(11-9-18)25-16(3)13-20(17(25)4)22(26)14-28-23(27)21-7-5-6-12-24-21/h5-13,15H,14H2,1-4H3
InChIKeyXCZVKAJRONQBLO-UHFFFAOYSA-N
XLogP4.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734951
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776118
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18280705
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] pyridine-2-carboxylate
CID 7776240
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18270260

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (CID 7776708) is [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is XCZVKAJRONQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-15(2)18-8-10-19(11-9-18)25-16(3)13-20(17(25)4)22(26)14-28-23(27)21-7-5-6-12-24-21/h5-13,15H,14H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7776708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).