[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C24H23N5O5 — CID 55487385

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)n(-c2ccccc2)c1C
InChIInChI=1S/C24H23N5O5/c1-15-16(2)28(17-8-6-5-7-9-17)23(20(15)13-25)26-22(30)14-34-24(31)19-12-18(29(32)33)10-11-21(19)27(3)4/h5-12H,14H2,1-4H3,(H,26,30)
InChIKeyNWZCRNGCMVPXNY-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.74
Rot. Bonds7

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 55487385) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID55487385
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)n(-c2ccccc2)c1C
InChIInChI=1S/C24H23N5O5/c1-15-16(2)28(17-8-6-5-7-9-17)23(20(15)13-25)26-22(30)14-34-24(31)19-12-18(29(32)33)10-11-21(19)27(3)4/h5-12H,14H2,1-4H3,(H,26,30)
InChIKeyNWZCRNGCMVPXNY-UHFFFAOYSA-N
XLogP3.74
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate 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

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 16797412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23761827
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16596284
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 16595747
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16596629
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 16797438
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46508076

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 55487385) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is NWZCRNGCMVPXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-15-16(2)28(17-8-6-5-7-9-17)23(20(15)13-25)26-22(30)14-34-24(31)19-12-18(29(32)33)10-11-21(19)27(3)4/h5-12H,14H2,1-4H3,(H,26,30).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 461.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 55487385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).