[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C21H18Cl2N2O3 — CID 7867612

IUPAC[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-13-10-17(14(2)25(13)11-15-6-3-4-8-18(15)22)19(26)12-28-21(27)16-7-5-9-24-20(16)23/h3-10H,11-12H2,1-2H3
InChIKeyOJSSPHDSOYZNHT-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.89
Rot. Bonds6

About [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 7867612) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID7867612
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-13-10-17(14(2)25(13)11-15-6-3-4-8-18(15)22)19(26)12-28-21(27)16-7-5-9-24-20(16)23/h3-10H,11-12H2,1-2H3
InChIKeyOJSSPHDSOYZNHT-UHFFFAOYSA-N
XLogP4.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate 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-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3399890
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535675
cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020422
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515751
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38699897
[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 55325194
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509051
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641515

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 7867612) is [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1Cc1ccccc1Cl.
What is the InChIKey of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is OJSSPHDSOYZNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-13-10-17(14(2)25(13)11-15-6-3-4-8-18(15)22)19(26)12-28-21(27)16-7-5-9-24-20(16)23/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 7867612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).