ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H25N5O3 — CID 6907133

IUPACethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3cnc4ccccc43)c2C)cc1
InChIInChI=1S/C25H25N5O3/c1-4-33-25(32)19-9-11-21(12-10-19)30-17(2)13-20(18(30)3)14-27-28-24(31)15-29-16-26-22-7-5-6-8-23(22)29/h5-14,16H,4,15H2,1-3H3,(H,28,31)/b27-14+
InChIKeyPIIHASXCSXPMSM-MZJWZYIUSA-N
MW443.51 g/mol
LogP3.77
Rot. Bonds7

About ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 6907133) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID6907133
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Nameethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3cnc4ccccc43)c2C)cc1
InChIInChI=1S/C25H25N5O3/c1-4-33-25(32)19-9-11-21(12-10-19)30-17(2)13-20(18(30)3)14-27-28-24(31)15-29-16-26-22-7-5-6-8-23(22)29/h5-14,16H,4,15H2,1-3H3,(H,28,31)/b27-14+
InChIKeyPIIHASXCSXPMSM-MZJWZYIUSA-N
XLogP3.77
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
2-(benzimidazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 728512
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
CID 8823036
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126006393
2-(benzimidazol-1-yl)-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 6264883
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 6907133) is ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3cnc4ccccc43)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is PIIHASXCSXPMSM-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-4-33-25(32)19-9-11-21(12-10-19)30-17(2)13-20(18(30)3)14-27-28-24(31)15-29-16-26-22-7-5-6-8-23(22)29/h5-14,16H,4,15H2,1-3H3,(H,28,31)/b27-14+.
What are the key properties of ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 443.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 6907133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).