[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C21H22N2O3 — CID 2106265

IUPAC[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccn3C)c2C)cc1
InChIInChI=1S/C21H22N2O3/c1-14-7-9-17(10-8-14)23-15(2)12-18(16(23)3)20(24)13-26-21(25)19-6-5-11-22(19)4/h5-12H,13H2,1-4H3
InChIKeyDTHAGUQRQUSYGD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.78
Rot. Bonds5

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2106265) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2106265
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccn3C)c2C)cc1
InChIInChI=1S/C21H22N2O3/c1-14-7-9-17(10-8-14)23-15(2)12-18(16(23)3)20(24)13-26-21(25)19-6-5-11-22(19)4/h5-12H,13H2,1-4H3
InChIKeyDTHAGUQRQUSYGD-UHFFFAOYSA-N
XLogP3.78
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2106265) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccn3C)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DTHAGUQRQUSYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-7-9-17(10-8-14)23-15(2)12-18(16(23)3)20(24)13-26-21(25)19-6-5-11-22(19)4/h5-12H,13H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2106265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).