ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C22H22N4O3 — CID 136723904

IUPACethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OCC)c1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)14-6-5-7-15(10-14)26-11-18(27)19(20(26)23)21-24-16-8-12(2)13(3)9-17(16)25-21/h5-10,23,27H,4,11H2,1-3H3,(H,24,25)/b23-20-
InChIKeyYDYBEYWHSPZXPO-ATJXCDBQSA-N
MW390.44 g/mol
LogP4.12
Rot. Bonds4

About ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136723904) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136723904
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OCC)c1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)14-6-5-7-15(10-14)26-11-18(27)19(20(26)23)21-24-16-8-12(2)13(3)9-17(16)25-21/h5-10,23,27H,4,11H2,1-3H3,(H,24,25)/b23-20-
InChIKeyYDYBEYWHSPZXPO-ATJXCDBQSA-N
XLogP4.12
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136723904) is ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is YDYBEYWHSPZXPO-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(28)14-6-5-7-15(10-14)26-11-18(27)19(20(26)23)21-24-16-8-12(2)13(3)9-17(16)25-21/h5-10,23,27H,4,11H2,1-3H3,(H,24,25)/b23-20-.
What are the key properties of ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136723904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).