propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C21H19FN4O3 — CID 136724587

IUPACpropan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccc(F)cc3[nH]2)=C(O)CN1c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C21H19FN4O3/c1-11(2)29-21(28)12-3-6-14(7-4-12)26-10-17(27)18(19(26)23)20-24-15-8-5-13(22)9-16(15)25-20/h3-9,11,23,27H,10H2,1-2H3,(H,24,25)/b23-19-
InChIKeyVBNFXRYDUMTJCP-NMWGTECJSA-N
MW394.41 g/mol
LogP4.03
Rot. Bonds4

About propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136724587) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136724587
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namepropan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccc(F)cc3[nH]2)=C(O)CN1c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C21H19FN4O3/c1-11(2)29-21(28)12-3-6-14(7-4-12)26-10-17(27)18(19(26)23)20-24-15-8-5-13(22)9-16(15)25-20/h3-9,11,23,27H,10H2,1-2H3,(H,24,25)/b23-19-
InChIKeyVBNFXRYDUMTJCP-NMWGTECJSA-N
XLogP4.03
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724585
1-(4-anilinophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724623
1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724694
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724627
N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 136724486
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136724587) is propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccc(F)cc3[nH]2)=C(O)CN1c1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is VBNFXRYDUMTJCP-NMWGTECJSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-11(2)29-21(28)12-3-6-14(7-4-12)26-10-17(27)18(19(26)23)20-24-15-8-5-13(22)9-16(15)25-20/h3-9,11,23,27H,10H2,1-2H3,(H,24,25)/b23-19-.
What are the key properties of propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 394.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136724587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).