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

C20H16F3N3O2 — CID 91188580

IUPAC1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
SMILESCC(C)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C20H16F3N3O2/c1-9(2)16-18(12-5-10(21)6-13(22)17(12)23)26(20(28)19(16)27)11-3-4-14-15(7-11)25-8-24-14/h3-9,27-28H,1-2H3,(H,24,25)
InChIKeyDXDNHQOSYWPZGU-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.97
Rot. Bonds3

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

1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol (PubChem CID 91188580) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
PubChem CID91188580
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
SMILESCC(C)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C20H16F3N3O2/c1-9(2)16-18(12-5-10(21)6-13(22)17(12)23)26(20(28)19(16)27)11-3-4-14-15(7-11)25-8-24-14/h3-9,27-28H,1-2H3,(H,24,25)
InChIKeyDXDNHQOSYWPZGU-UHFFFAOYSA-N
XLogP4.97
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.97
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-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol (CID 91188580) is 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol is CC(C)c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(F)cc(F)c1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
The InChIKey is DXDNHQOSYWPZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-9(2)16-18(12-5-10(21)6-13(22)17(12)23)26(20(28)19(16)27)11-3-4-14-15(7-11)25-8-24-14/h3-9,27-28H,1-2H3,(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-4-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol has a molecular weight of 387.36 g/mol, XLogP of 4.97, 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-propan-2-yl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol is sourced from PubChem (CID 91188580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).