[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C25H23N3O4 — CID 24687719

IUPAC[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H23N3O4/c1-16-15-22(17(2)28(16)21-7-5-4-6-8-21)24(30)18(3)32-25(31)19-9-11-20(12-10-19)27-23(29)13-14-26/h4-12,15,18H,13H2,1-3H3,(H,27,29)
InChIKeyOGLCATJXHPTJDX-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.37
Rot. Bonds7

About [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 24687719) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID24687719
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H23N3O4/c1-16-15-22(17(2)28(16)21-7-5-4-6-8-21)24(30)18(3)32-25(31)19-9-11-20(12-10-19)27-23(29)13-14-26/h4-12,15,18H,13H2,1-3H3,(H,27,29)
InChIKeyOGLCATJXHPTJDX-UHFFFAOYSA-N
XLogP4.37
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

VU0155094
CID 4043841
4-[3-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1976201
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
4-[3-(Ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 3582066
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 601797
3-{1-[4-(ethoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 1349523
4-[3-((E)-2-Cyano-2-phenylcarbamoyl-vinyl)-2,5-dimethyl-pyrrol-1-yl]-benzoic acid
CID 1924075
3-{1-[4-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 2083616
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2367818
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534595
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2539968
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2544555

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 24687719) is [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1cc(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is OGLCATJXHPTJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16-15-22(17(2)28(16)21-7-5-4-6-8-21)24(30)18(3)32-25(31)19-9-11-20(12-10-19)27-23(29)13-14-26/h4-12,15,18H,13H2,1-3H3,(H,27,29).
What are the key properties of [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 429.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 24687719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).