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

C19H14F3N3O2 — CID 90705908

IUPAC1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C19H14F3N3O2/c1-2-11-17(12-5-9(20)6-13(21)16(12)22)25(19(27)18(11)26)10-3-4-14-15(7-10)24-8-23-14/h3-8,26-27H,2H2,1H3,(H,23,24)
InChIKeyLHYOLDOVXRSLPO-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.41
Rot. Bonds3

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

1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol (PubChem CID 90705908) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
PubChem CID90705908
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C19H14F3N3O2/c1-2-11-17(12-5-9(20)6-13(21)16(12)22)25(19(27)18(11)26)10-3-4-14-15(7-10)24-8-23-14/h3-8,26-27H,2H2,1H3,(H,23,24)
InChIKeyLHYOLDOVXRSLPO-UHFFFAOYSA-N
XLogP4.41
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.41
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

2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid
CID 90690745
1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol
CID 90710861
1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol
CID 90717514
1-(3H-benzimidazol-5-yl)-5-(2,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90720937
5-(2-Fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-methylpyrrole-2,3-diol
CID 90774375
[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone
CID 90783075
1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
CID 90811675
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 90824252
1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-methylpyrrole-2,3-diol
CID 90851702
1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol
CID 90855151
1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
CID 90864298
[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]-phenylmethanone
CID 90882294

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol (CID 90705908) is 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol is CCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
The InChIKey is LHYOLDOVXRSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-2-11-17(12-5-9(20)6-13(21)16(12)22)25(19(27)18(11)26)10-3-4-14-15(7-10)24-8-23-14/h3-8,26-27H,2H2,1H3,(H,23,24).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol has a molecular weight of 373.33 g/mol, XLogP of 4.41, 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-trifluorophenyl)pyrrole-2,3-diol is sourced from PubChem (CID 90705908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).