2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid

C23H22BrN3O3 — CID 19061468

IUPAC2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
SMILESCc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)c(C)n1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H22BrN3O3/c1-15-11-19(14-25-26-22(28)12-17-3-7-20(24)8-4-17)16(2)27(15)21-9-5-18(6-10-21)13-23(29)30/h3-11,14H,12-13H2,1-2H3,(H,26,28)(H,29,30)/b25-14+
InChIKeySMDCOYHBXZFVGQ-AFUMVMLFSA-N
MW468.35 g/mol
LogP4.18
Rot. Bonds7

About 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid

2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid (PubChem CID 19061468) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
PubChem CID19061468
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
SMILESCc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)c(C)n1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H22BrN3O3/c1-15-11-19(14-25-26-22(28)12-17-3-7-20(24)8-4-17)16(2)27(15)21-9-5-18(6-10-21)13-23(29)30/h3-11,14H,12-13H2,1-2H3,(H,26,28)(H,29,30)/b25-14+
InChIKeySMDCOYHBXZFVGQ-AFUMVMLFSA-N
XLogP4.18
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
CID 19061480
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126397310
N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 126002051
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126077273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid (CID 19061468) is 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid is Cc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)c(C)n1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid?
The InChIKey is SMDCOYHBXZFVGQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-15-11-19(14-25-26-22(28)12-17-3-7-20(24)8-4-17)16(2)27(15)21-9-5-18(6-10-21)13-23(29)30/h3-11,14H,12-13H2,1-2H3,(H,26,28)(H,29,30)/b25-14+.
What are the key properties of 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid?
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid has a molecular weight of 468.35 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 19061468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).