1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C20H19FN4O — CID 136724032

IUPAC1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1CCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O/c1-12-2-7-15-16(10-12)24-20(23-15)18-17(26)11-25(19(18)22)9-8-13-3-5-14(21)6-4-13/h2-7,10,22,26H,8-9,11H2,1H3,(H,23,24)/b22-19-
InChIKeyYQYLHHDESUDOLP-QOCHGBHMSA-N
MW350.40 g/mol
LogP3.82
Rot. Bonds4

About 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724032) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724032
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1CCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O/c1-12-2-7-15-16(10-12)24-20(23-15)18-17(26)11-25(19(18)22)9-8-13-3-5-14(21)6-4-13/h2-7,10,22,26H,8-9,11H2,1H3,(H,23,24)/b22-19-
InChIKeyYQYLHHDESUDOLP-QOCHGBHMSA-N
XLogP3.82
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724032) is 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is YQYLHHDESUDOLP-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-12-2-7-15-16(10-12)24-20(23-15)18-17(26)11-25(19(18)22)9-8-13-3-5-14(21)6-4-13/h2-7,10,22,26H,8-9,11H2,1H3,(H,23,24)/b22-19-.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 350.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).