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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Related Compounds

5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135690949
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol
CID 135690948
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
5-imino-1-(2-phenylethyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724660
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136725656
1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080
1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724410
4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136723717
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 136723835
2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135816325

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).