[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C17H16BrNO5 — CID 4290108

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C=Cc2ccc(Br)o2)c1C
InChIInChI=1S/C17H16BrNO5/c1-9-16(11(3)20)10(2)19-17(9)13(21)8-23-15(22)7-5-12-4-6-14(18)24-12/h4-7,19H,8H2,1-3H3
InChIKeyZBLCBSPUZDTLKK-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.63
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 4290108) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID4290108
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C=Cc2ccc(Br)o2)c1C
InChIInChI=1S/C17H16BrNO5/c1-9-16(11(3)20)10(2)19-17(9)13(21)8-23-15(22)7-5-12-4-6-14(18)24-12/h4-7,19H,8H2,1-3H3
InChIKeyZBLCBSPUZDTLKK-UHFFFAOYSA-N
XLogP3.63
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660962
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875142
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
ethyl 5-[2-[3-(3-fluorophenyl)prop-2-enoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4207086
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5033292
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2609885
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 3386038
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4843769
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 4290108) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C=Cc2ccc(Br)o2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is ZBLCBSPUZDTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-9-16(11(3)20)10(2)19-17(9)13(21)8-23-15(22)7-5-12-4-6-14(18)24-12/h4-7,19H,8H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 394.22 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 4290108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).