1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol

C19H13F4N3O2 — CID 91144999

IUPAC1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C19H13F4N3O2/c1-2-9-17(14-15(22)10(20)6-11(21)16(14)23)26(19(28)18(9)27)8-3-4-12-13(5-8)25-7-24-12/h3-7,27-28H,2H2,1H3,(H,24,25)
InChIKeyPLGJSBQIXSQGDG-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.55
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol (PubChem CID 91144999) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
PubChem CID91144999
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C19H13F4N3O2/c1-2-9-17(14-15(22)10(20)6-11(21)16(14)23)26(19(28)18(9)27)8-3-4-12-13(5-8)25-7-24-12/h3-7,27-28H,2H2,1H3,(H,24,25)
InChIKeyPLGJSBQIXSQGDG-UHFFFAOYSA-N
XLogP4.55
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 90757569
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 91080657
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90992204
1-(3H-benzimidazol-5-yl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-2,3-diol
CID 91345204
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
CID 91326082
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
CID 91133535
1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
CID 90756435
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
1-(3H-benzimidazol-5-yl)-4-(1H-indol-3-yl)-5-quinolin-8-ylpyrrole-2,3-diol
CID 90949166
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
CID 91401540
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
CID 91378871

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol (CID 91144999) is 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol is CCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
The InChIKey is PLGJSBQIXSQGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c1-2-9-17(14-15(22)10(20)6-11(21)16(14)23)26(19(28)18(9)27)8-3-4-12-13(5-8)25-7-24-12/h3-7,27-28H,2H2,1H3,(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol has a molecular weight of 391.32 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol is sourced from PubChem (CID 91144999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).