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3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C13H9Br5N2O3 — CID 163115914

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC(O)c1cc(Br)c(O)c(Br)c1)c1[nH]c(Br)c(Br)c1Br
InChIInChI=1S/C13H9Br5N2O3/c14-5-1-4(2-6(15)11(5)22)7(21)3-19-13(23)10-8(16)9(17)12(18)20-10/h1-2,7,20-22H,3H2,(H,19,23)
InChIKeyYQXSTLRGHIXCFL-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.00
Rot. Bonds4

About 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 163115914) has the molecular formula C13H9Br5N2O3 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID163115914
Molecular FormulaC13H9Br5N2O3
Molecular Weight640.75 g/mol
Exact Mass635.65
IUPAC Name3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC(O)c1cc(Br)c(O)c(Br)c1)c1[nH]c(Br)c(Br)c1Br
InChIInChI=1S/C13H9Br5N2O3/c14-5-1-4(2-6(15)11(5)22)7(21)3-19-13(23)10-8(16)9(17)12(18)20-10/h1-2,7,20-22H,3H2,(H,19,23)
InChIKeyYQXSTLRGHIXCFL-UHFFFAOYSA-N
XLogP5.00
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.75
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 163115914) is 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is O=C(NCC(O)c1cc(Br)c(O)c(Br)c1)c1[nH]c(Br)c(Br)c1Br.
What is the InChIKey of 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YQXSTLRGHIXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br5N2O3/c14-5-1-4(2-6(15)11(5)22)7(21)3-19-13(23)10-8(16)9(17)12(18)20-10/h1-2,7,20-22H,3H2,(H,19,23).
What are the key properties of 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 640.75 g/mol, XLogP of 5.00, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tribromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163115914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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