[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone

C21H16FN3O3 — CID 90783075

IUPAC[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1)C1CC1
InChIInChI=1S/C21H16FN3O3/c22-13-3-1-2-12(8-13)18-17(19(26)11-4-5-11)20(27)21(28)25(18)14-6-7-15-16(9-14)24-10-23-15/h1-3,6-11,27-28H,4-5H2,(H,23,24)
InChIKeyHMNFDVNZICRWTD-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.16
Rot. Bonds4

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

[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone (PubChem CID 90783075) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone
PubChem CID90783075
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1)C1CC1
InChIInChI=1S/C21H16FN3O3/c22-13-3-1-2-12(8-13)18-17(19(26)11-4-5-11)20(27)21(28)25(18)14-6-7-15-16(9-14)24-10-23-15/h1-3,6-11,27-28H,4-5H2,(H,23,24)
InChIKeyHMNFDVNZICRWTD-UHFFFAOYSA-N
XLogP4.16
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone (CID 90783075) is [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone is O=C(c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1)C1CC1.
What is the InChIKey of [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone?
The InChIKey is HMNFDVNZICRWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c22-13-3-1-2-12(8-13)18-17(19(26)11-4-5-11)20(27)21(28)25(18)14-6-7-15-16(9-14)24-10-23-15/h1-3,6-11,27-28H,4-5H2,(H,23,24).
What are the key properties of [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone?
[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone has a molecular weight of 377.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 90783075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).