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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Related Compounds

1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
CID 91133535
1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 90757569
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
CID 91378871
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 91080657
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
CID 91326082
1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
CID 91144999
1-(3H-benzimidazol-5-yl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-2,3-diol
CID 91345204
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90992204
3-(3H-benzimidazol-5-yl)-4-(2-bromo-5-fluorophenyl)-5-hydroxy-1H-imidazol-2-one
CID 90726850
1-(3H-benzimidazol-5-yl)-4-hydroxy-6-methylpyridin-2-one
CID 54708010
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
CID 91401540
3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione
CID 91266966

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).