1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol

C22H22FN3O2 — CID 91010263

IUPAC1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol
SMILESCCCCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1F
InChIInChI=1S/C22H22FN3O2/c1-2-3-4-8-16-20(15-7-5-6-9-17(15)23)26(22(28)21(16)27)14-10-11-18-19(12-14)25-13-24-18/h5-7,9-13,27-28H,2-4,8H2,1H3,(H,24,25)
InChIKeyKUYLHRWJOATRMB-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.30
Rot. Bonds6

About 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol (PubChem CID 91010263) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol
PubChem CID91010263
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol
SMILESCCCCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1F
InChIInChI=1S/C22H22FN3O2/c1-2-3-4-8-16-20(15-7-5-6-9-17(15)23)26(22(28)21(16)27)14-10-11-18-19(12-14)25-13-24-18/h5-7,9-13,27-28H,2-4,8H2,1H3,(H,24,25)
InChIKeyKUYLHRWJOATRMB-UHFFFAOYSA-N
XLogP5.30
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol (CID 91010263) is 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol is CCCCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol?
The InChIKey is KUYLHRWJOATRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-2-3-4-8-16-20(15-7-5-6-9-17(15)23)26(22(28)21(16)27)14-10-11-18-19(12-14)25-13-24-18/h5-7,9-13,27-28H,2-4,8H2,1H3,(H,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-pentylpyrrole-2,3-diol has a molecular weight of 379.44 g/mol, XLogP of 5.30, 6 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-fluorophenyl)-4-pentylpyrrole-2,3-diol is sourced from PubChem (CID 91010263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).