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

C20H18N4O4 — CID 136724460

IUPACmethyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C20H18N4O4/c1-27-13-6-7-14-15(9-13)23-19(22-14)17-16(25)10-24(18(17)21)12-5-3-4-11(8-12)20(26)28-2/h3-9,21,25H,10H2,1-2H3,(H,22,23)/b21-18-
InChIKeyDZEHMCICNMHQOG-UZYVYHOESA-N
MW378.39 g/mol
LogP3.12
Rot. Bonds4

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

methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate (PubChem CID 136724460) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
PubChem CID136724460
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C20H18N4O4/c1-27-13-6-7-14-15(9-13)23-19(22-14)17-16(25)10-24(18(17)21)12-5-3-4-11(8-12)20(26)28-2/h3-9,21,25H,10H2,1-2H3,(H,22,23)/b21-18-
InChIKeyDZEHMCICNMHQOG-UZYVYHOESA-N
XLogP3.12
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate with MolForge

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Related Compounds

1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 136724486
ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136723904
methyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724585
1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724479
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487
propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136723907
1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724449
1-(5-chloro-2-methylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724473
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724201

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate (CID 136724460) is methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The InChIKey is DZEHMCICNMHQOG-UZYVYHOESA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-13-6-7-14-15(9-13)23-19(22-14)17-16(25)10-24(18(17)21)12-5-3-4-11(8-12)20(26)28-2/h3-9,21,25H,10H2,1-2H3,(H,22,23)/b21-18-.
What are the key properties of methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate?
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 378.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136724460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).