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

C17H18BrNO3 — CID 2096395

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H18BrNO3/c1-4-17(21)22-10-16(20)15-9-11(2)19(12(15)3)14-7-5-13(18)6-8-14/h5-9H,4,10H2,1-3H3
InChIKeyFCMHEDKCXPNOOR-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.99
Rot. Bonds5

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

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate (PubChem CID 2096395) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
PubChem CID2096395
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H18BrNO3/c1-4-17(21)22-10-16(20)15-9-11(2)19(12(15)3)14-7-5-13(18)6-8-14/h5-9H,4,10H2,1-3H3
InChIKeyFCMHEDKCXPNOOR-UHFFFAOYSA-N
XLogP3.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate (CID 2096395) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate?
The InChIKey is FCMHEDKCXPNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-4-17(21)22-10-16(20)15-9-11(2)19(12(15)3)14-7-5-13(18)6-8-14/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate has a molecular weight of 364.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 2096395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).