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

C22H22N4O3 — CID 136724194

IUPACmethyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C22H22N4O3/c1-13-4-9-17-16(10-13)24-22(25(17)2)20-18(27)12-26(21(20)23)15-7-5-14(6-8-15)11-19(28)29-3/h4-10,23,27H,11-12H2,1-3H3/b23-21-
InChIKeyGMVXZVGQVXIUOU-LNVKXUELSA-N
MW390.44 g/mol
LogP3.36
Rot. Bonds4

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

methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 136724194) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
PubChem CID136724194
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C22H22N4O3/c1-13-4-9-17-16(10-13)24-22(25(17)2)20-18(27)12-26(21(20)23)15-7-5-14(6-8-15)11-19(28)29-3/h4-10,23,27H,11-12H2,1-3H3/b23-21-
InChIKeyGMVXZVGQVXIUOU-LNVKXUELSA-N
XLogP3.36
TPSA91.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate (CID 136724194) is methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate is [H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
The InChIKey is GMVXZVGQVXIUOU-LNVKXUELSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-4-9-17-16(10-13)24-22(25(17)2)20-18(27)12-26(21(20)23)15-7-5-14(6-8-15)11-19(28)29-3/h4-10,23,27H,11-12H2,1-3H3/b23-21-.
What are the key properties of methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 390.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 136724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).