ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate

C17H18Br2INO4 — CID 164681897

IUPACethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c(Br)c(I)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18Br2INO4/c1-4-25-17(22)15-13(18)14(19)16(20)21(15)8-7-10-5-6-11(23-2)12(9-10)24-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyFLESTDXXHXFVBI-UHFFFAOYSA-N
MW587.05 g/mol
LogP5.05
Rot. Bonds7

About ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate

ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate (PubChem CID 164681897) has the molecular formula C17H18Br2INO4 and a molecular weight of 587.05 g/mol. Its IUPAC name is ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate
PubChem CID164681897
Molecular FormulaC17H18Br2INO4
Molecular Weight587.05 g/mol
Exact Mass584.86
IUPAC Nameethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c(Br)c(I)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18Br2INO4/c1-4-25-17(22)15-13(18)14(19)16(20)21(15)8-7-10-5-6-11(23-2)12(9-10)24-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyFLESTDXXHXFVBI-UHFFFAOYSA-N
XLogP5.05
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]furan-3-carboxylate
CID 13206091
ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54680056
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71599027
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251129
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
ethyl 3-[3-[2-(3,4-dimethoxyphenyl)ethyl]imidazo[4,5-b]pyridin-5-yl]benzoate
CID 67059898
dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
CID 11520591

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate (CID 164681897) is ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate is CCOC(=O)c1c(Br)c(Br)c(I)n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate?
The InChIKey is FLESTDXXHXFVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2INO4/c1-4-25-17(22)15-13(18)14(19)16(20)21(15)8-7-10-5-6-11(23-2)12(9-10)24-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate?
ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate has a molecular weight of 587.05 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate is sourced from PubChem (CID 164681897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).