1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone

C19H14BrN3O4 — CID 90756435

IUPAC1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
SMILESCC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(O)c(Br)c1
InChIInChI=1S/C19H14BrN3O4/c1-9(24)16-17(10-2-5-15(25)12(20)6-10)23(19(27)18(16)26)11-3-4-13-14(7-11)22-8-21-13/h2-8,25-27H,1H3,(H,21,22)
InChIKeyRCGIEXLVDVVWCF-UHFFFAOYSA-N
MW428.24 g/mol
LogP4.10
Rot. Bonds3

About 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone

1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone (PubChem CID 90756435) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
PubChem CID90756435
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
SMILESCC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(O)c(Br)c1
InChIInChI=1S/C19H14BrN3O4/c1-9(24)16-17(10-2-5-15(25)12(20)6-10)23(19(27)18(16)26)11-3-4-13-14(7-11)22-8-21-13/h2-8,25-27H,1H3,(H,21,22)
InChIKeyRCGIEXLVDVVWCF-UHFFFAOYSA-N
XLogP4.10
TPSA111.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone (CID 90756435) is 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone is CC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(O)c(Br)c1.
What is the InChIKey of 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
The InChIKey is RCGIEXLVDVVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-9(24)16-17(10-2-5-15(25)12(20)6-10)23(19(27)18(16)26)11-3-4-13-14(7-11)22-8-21-13/h2-8,25-27H,1H3,(H,21,22).
What are the key properties of 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone has a molecular weight of 428.24 g/mol, XLogP of 4.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone is sourced from PubChem (CID 90756435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).