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

C19H13F2N3O3 — CID 90811675

IUPAC1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
SMILESCC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1F
InChIInChI=1S/C19H13F2N3O3/c1-9(25)15-17(11-3-2-4-12(20)16(11)21)24(19(27)18(15)26)10-5-6-13-14(7-10)23-8-22-13/h2-8,26-27H,1H3,(H,22,23)
InChIKeyZVLKHFTUBAFLBY-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.91
Rot. Bonds3

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

1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone (PubChem CID 90811675) has the molecular formula C19H13F2N3O3 and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
PubChem CID90811675
Molecular FormulaC19H13F2N3O3
Molecular Weight369.33 g/mol
Exact Mass369.09
IUPAC Name1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
SMILESCC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1F
InChIInChI=1S/C19H13F2N3O3/c1-9(25)15-17(11-3-2-4-12(20)16(11)21)24(19(27)18(15)26)10-5-6-13-14(7-10)23-8-22-13/h2-8,26-27H,1H3,(H,22,23)
InChIKeyZVLKHFTUBAFLBY-UHFFFAOYSA-N
XLogP3.91
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone (CID 90811675) is 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone is CC(=O)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1F.
What is the InChIKey of 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
The InChIKey is ZVLKHFTUBAFLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3/c1-9(25)15-17(11-3-2-4-12(20)16(11)21)24(19(27)18(15)26)10-5-6-13-14(7-10)23-8-22-13/h2-8,26-27H,1H3,(H,22,23).
What are the key properties of 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone?
1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone has a molecular weight of 369.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone is sourced from PubChem (CID 90811675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).