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

C22H22FN3O2 — CID 90717514

IUPAC1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol
SMILESCCCCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1
InChIInChI=1S/C22H22FN3O2/c1-2-3-4-8-17-20(14-6-5-7-15(23)11-14)26(22(28)21(17)27)16-9-10-18-19(12-16)25-13-24-18/h5-7,9-13,27-28H,2-4,8H2,1H3,(H,24,25)
InChIKeyDHXPBHLYONAESG-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.30
Rot. Bonds6

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

1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol (PubChem CID 90717514) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol
PubChem CID90717514
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol
SMILESCCCCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1
InChIInChI=1S/C22H22FN3O2/c1-2-3-4-8-17-20(14-6-5-7-15(23)11-14)26(22(28)21(17)27)16-9-10-18-19(12-16)25-13-24-18/h5-7,9-13,27-28H,2-4,8H2,1H3,(H,24,25)
InChIKeyDHXPBHLYONAESG-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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Related Compounds

3-[7-(1h-Benzimidazol-5-Yl)-2-(Morpholin-4-Yl)-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl]phenol
CID 24888922
2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid
CID 90690745
1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5-trifluorophenyl)pyrrole-2,3-diol
CID 90705908
1-(3H-benzimidazol-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpyrrole-2,3-diol
CID 90710861
1-(3H-benzimidazol-5-yl)-5-(2,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90720937
5-(2-Fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-methylpyrrole-2,3-diol
CID 90774375
[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclopropylmethanone
CID 90783075
1-[1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
CID 90811675
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(2,3,5-trifluorophenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 90824252
5-(2-Fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-ylpyrrole-2,3-diol
CID 90836546
1-(3H-benzimidazol-5-yl)-5-(2-fluorophenyl)-4-methylpyrrole-2,3-diol
CID 90851702
1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol
CID 90855151

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol (CID 90717514) is 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol is CCCCCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol?
The InChIKey is DHXPBHLYONAESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-2-3-4-8-17-20(14-6-5-7-15(23)11-14)26(22(28)21(17)27)16-9-10-18-19(12-16)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-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(3-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-(3-fluorophenyl)-4-pentylpyrrole-2,3-diol is sourced from PubChem (CID 90717514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).