[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C27H25FN2O5 — CID 4266325

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)cc2C1=O
InChIInChI=1S/C27H25FN2O5/c1-4-5-12-29-25(32)21-11-6-18(14-23(21)26(29)33)27(34)35-15-24(31)22-13-16(2)30(17(22)3)20-9-7-19(28)8-10-20/h6-11,13-14H,4-5,12,15H2,1-3H3
InChIKeyKFUTYZVXETYACT-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.67
Rot. Bonds8

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4266325) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID4266325
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)cc2C1=O
InChIInChI=1S/C27H25FN2O5/c1-4-5-12-29-25(32)21-11-6-18(14-23(21)26(29)33)27(34)35-15-24(31)22-13-16(2)30(17(22)3)20-9-7-19(28)8-10-20/h6-11,13-14H,4-5,12,15H2,1-3H3
InChIKeyKFUTYZVXETYACT-UHFFFAOYSA-N
XLogP4.67
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2535551
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2128401
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2552713
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42984182
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoate
CID 44402526
methyl 6-benzoyl-9-fluoro-2-(2-methoxyethyl)-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
CID 56588853
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2409657
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686597
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686613
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4785208
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 4800844
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888241

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 4266325) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)cc2C1=O.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KFUTYZVXETYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-4-5-12-29-25(32)21-11-6-18(14-23(21)26(29)33)27(34)35-15-24(31)22-13-16(2)30(17(22)3)20-9-7-19(28)8-10-20/h6-11,13-14H,4-5,12,15H2,1-3H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).