methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C21H20N4O3 — CID 136724201

IUPACmethyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H20N4O3/c1-12-7-8-16-15(9-12)23-20(24(16)2)18-17(26)11-25(19(18)22)14-6-4-5-13(10-14)21(27)28-3/h4-10,22,26H,11H2,1-3H3/b22-19-
InChIKeyJXWURYWXOPICMK-QOCHGBHMSA-N
MW376.42 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136724201) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136724201
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H20N4O3/c1-12-7-8-16-15(9-12)23-20(24(16)2)18-17(26)11-25(19(18)22)14-6-4-5-13(10-14)21(27)28-3/h4-10,22,26H,11H2,1-3H3/b22-19-
InChIKeyJXWURYWXOPICMK-QOCHGBHMSA-N
XLogP3.43
TPSA91.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724194
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724209
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136724179
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724212
N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 136724357
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
1-(5-chloro-2-hydroxyphenyl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724239
1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724370
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 135529586
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724172
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136724201) is methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is JXWURYWXOPICMK-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-7-8-16-15(9-12)23-20(24(16)2)18-17(26)11-25(19(18)22)14-6-4-5-13(10-14)21(27)28-3/h4-10,22,26H,11H2,1-3H3/b22-19-.
What are the key properties of methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136724201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).