1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol

C18H13F2N3O2 — CID 90985124

IUPAC1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol
SMILESCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1F
InChIInChI=1S/C18H13F2N3O2/c1-9-16(11-3-2-4-12(19)15(11)20)23(18(25)17(9)24)10-5-6-13-14(7-10)22-8-21-13/h2-8,24-25H,1H3,(H,21,22)
InChIKeyLAMOLMWCKRKKBE-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.02
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol (PubChem CID 90985124) has the molecular formula C18H13F2N3O2 and a molecular weight of 341.32 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol
PubChem CID90985124
Molecular FormulaC18H13F2N3O2
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol
SMILESCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1F
InChIInChI=1S/C18H13F2N3O2/c1-9-16(11-3-2-4-12(19)15(11)20)23(18(25)17(9)24)10-5-6-13-14(7-10)22-8-21-13/h2-8,24-25H,1H3,(H,21,22)
InChIKeyLAMOLMWCKRKKBE-UHFFFAOYSA-N
XLogP4.02
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol (CID 90985124) is 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol is Cc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol?
The InChIKey is LAMOLMWCKRKKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O2/c1-9-16(11-3-2-4-12(19)15(11)20)23(18(25)17(9)24)10-5-6-13-14(7-10)22-8-21-13/h2-8,24-25H,1H3,(H,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol has a molecular weight of 341.32 g/mol, XLogP of 4.02, 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)-5-(2,3-difluorophenyl)-4-methylpyrrole-2,3-diol is sourced from PubChem (CID 90985124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).