[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate

C22H20BrN3O4 — CID 2402381

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(NC(N)=O)cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O4/c1-13-11-19(14(2)26(13)18-9-5-16(23)6-10-18)20(27)12-30-21(28)15-3-7-17(8-4-15)25-22(24)29/h3-11H,12H2,1-2H3,(H3,24,25,29)
InChIKeyDYYYBTQKCZQTEW-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.39
Rot. Bonds6

About [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 2402381) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID2402381
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(NC(N)=O)cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O4/c1-13-11-19(14(2)26(13)18-9-5-16(23)6-10-18)20(27)12-30-21(28)15-3-7-17(8-4-15)25-22(24)29/h3-11H,12H2,1-2H3,(H3,24,25,29)
InChIKeyDYYYBTQKCZQTEW-UHFFFAOYSA-N
XLogP4.39
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
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] 4-hydroxybenzoate
CID 2452741
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)benzoate
CID 2527120
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30308632
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 31859819
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3582383

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 2402381) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(NC(N)=O)cc2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is DYYYBTQKCZQTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-13-11-19(14(2)26(13)18-9-5-16(23)6-10-18)20(27)12-30-21(28)15-3-7-17(8-4-15)25-22(24)29/h3-11H,12H2,1-2H3,(H3,24,25,29).
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 470.32 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2402381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).