[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C21H18BrNO4 — CID 5033292

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccc(Br)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18BrNO4/c1-14-12-18(15(2)23(14)16-6-4-3-5-7-16)19(24)13-26-21(25)11-9-17-8-10-20(22)27-17/h3-12H,13H2,1-2H3
InChIKeyXJKDPXZTYAIQNU-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.89
Rot. Bonds6

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 5033292) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID5033292
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccc(Br)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18BrNO4/c1-14-12-18(15(2)23(14)16-6-4-3-5-7-16)19(24)13-26-21(25)11-9-17-8-10-20(22)27-17/h3-12H,13H2,1-2H3
InChIKeyXJKDPXZTYAIQNU-UHFFFAOYSA-N
XLogP4.89
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4692333
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4843429
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4658098
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653669
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2398661
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4843769
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2477829
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1,3-dihydro-2-benzofuran-5-carboxylate
CID 71881431

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 5033292) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2ccc(Br)o2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is XJKDPXZTYAIQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-14-12-18(15(2)23(14)16-6-4-3-5-7-16)19(24)13-26-21(25)11-9-17-8-10-20(22)27-17/h3-12H,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 428.28 g/mol, XLogP of 4.89, 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-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 5033292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).