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

C23H22BrN3O3 — CID 17245370

IUPACethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C23H22BrN3O3/c1-4-30-23(29)19-10-6-8-12-21(19)27-15(2)13-17(16(27)3)14-25-26-22(28)18-9-5-7-11-20(18)24/h5-14H,4H2,1-3H3,(H,26,28)/b25-14+
InChIKeyDEKVYQCKZGMCNB-AFUMVMLFSA-N
MW468.35 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 17245370) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID17245370
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Nameethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C23H22BrN3O3/c1-4-30-23(29)19-10-6-8-12-21(19)27-15(2)13-17(16(27)3)14-25-26-22(28)18-9-5-7-11-20(18)24/h5-14H,4H2,1-3H3,(H,26,28)/b25-14+
InChIKeyDEKVYQCKZGMCNB-AFUMVMLFSA-N
XLogP4.80
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 29148772
[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 126002556
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901
2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126205593
methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 133240937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 17245370) is ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccccc2Br)c1C.
What is the InChIKey of ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is DEKVYQCKZGMCNB-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-4-30-23(29)19-10-6-8-12-21(19)27-15(2)13-17(16(27)3)14-25-26-22(28)18-9-5-7-11-20(18)24/h5-14H,4H2,1-3H3,(H,26,28)/b25-14+.
What are the key properties of ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 468.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 17245370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).