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

C18H11F4N3O2 — CID 90864298

IUPAC1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
SMILESCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H11F4N3O2/c1-7-16(13-14(21)9(19)5-10(20)15(13)22)25(18(27)17(7)26)8-2-3-11-12(4-8)24-6-23-11/h2-6,26-27H,1H3,(H,23,24)
InChIKeyKTWPMTNZEZBEKB-UHFFFAOYSA-N
MW377.30 g/mol
LogP4.30
Rot. Bonds2

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

1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol (PubChem CID 90864298) has the molecular formula C18H11F4N3O2 and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
PubChem CID90864298
Molecular FormulaC18H11F4N3O2
Molecular Weight377.30 g/mol
Exact Mass377.08
IUPAC Name1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
SMILESCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H11F4N3O2/c1-7-16(13-14(21)9(19)5-10(20)15(13)22)25(18(27)17(7)26)8-2-3-11-12(4-8)24-6-23-11/h2-6,26-27H,1H3,(H,23,24)
InChIKeyKTWPMTNZEZBEKB-UHFFFAOYSA-N
XLogP4.30
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol (CID 90864298) is 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol is Cc1c(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-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
The InChIKey is KTWPMTNZEZBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O2/c1-7-16(13-14(21)9(19)5-10(20)15(13)22)25(18(27)17(7)26)8-2-3-11-12(4-8)24-6-23-11/h2-6,26-27H,1H3,(H,23,24).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-4-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol has a molecular weight of 377.30 g/mol, XLogP of 4.30, 2 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-methyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol is sourced from PubChem (CID 90864298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).