1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol

C19H15Br2N3O3 — CID 90757569

IUPAC1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H15Br2N3O3/c1-2-11-16(9-5-12(20)18(26)13(21)6-9)24(19(27)17(11)25)10-3-4-14-15(7-10)23-8-22-14/h3-8,25-27H,2H2,1H3,(H,22,23)
InChIKeyIKIWDCQWIRZGOK-UHFFFAOYSA-N
MW493.16 g/mol
LogP5.22
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol (PubChem CID 90757569) has the molecular formula C19H15Br2N3O3 and a molecular weight of 493.16 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
PubChem CID90757569
Molecular FormulaC19H15Br2N3O3
Molecular Weight493.16 g/mol
Exact Mass490.95
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H15Br2N3O3/c1-2-11-16(9-5-12(20)18(26)13(21)6-9)24(19(27)17(11)25)10-3-4-14-15(7-10)23-8-22-14/h3-8,25-27H,2H2,1H3,(H,22,23)
InChIKeyIKIWDCQWIRZGOK-UHFFFAOYSA-N
XLogP5.22
TPSA94.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.16
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 91080657
1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
CID 90756435
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
CID 91326082
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
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
CID 91133535
3-(3H-benzimidazol-5-yl)-4-(2-bromo-5-fluorophenyl)-5-hydroxy-1H-imidazol-2-one
CID 90726850
3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione
CID 91266966
1-(3H-benzimidazol-5-yl)-4-hydroxy-6-methylpyridin-2-one
CID 54708010
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
CID 91378871
1-(3H-benzimidazol-5-yl)-4-(1H-indol-3-yl)-5-quinolin-8-ylpyrrole-2,3-diol
CID 90949166

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol (CID 90757569) is 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol is CCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
The InChIKey is IKIWDCQWIRZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O3/c1-2-11-16(9-5-12(20)18(26)13(21)6-9)24(19(27)17(11)25)10-3-4-14-15(7-10)23-8-22-14/h3-8,25-27H,2H2,1H3,(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol has a molecular weight of 493.16 g/mol, XLogP of 5.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol is sourced from PubChem (CID 90757569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).