ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate

C26H30N2O3 — CID 20878960

About ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate

ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 20878960) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate
• PubChem CID: 20878960
• Molecular Formula: C26H30N2O3
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.23
• IUPAC Name: ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)Nc2ccc(C(C)C)cc2)c1C
• InChI: InChI=1S/C26H30N2O3/c1-6-31-26(30)24-18(4)25(21-10-8-7-9-11-21)28(19(24)5)16-23(29)27-22-14-12-20(13-15-22)17(2)3/h7-15,17H,6,16H2,1-5H3,(H,27,29)
• InChIKey: ZFONWEDHINAUOG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate?

The IUPAC name of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate (CID 20878960) is ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)Nc2ccc(C(C)C)cc2)c1C.

What is the InChIKey of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate?

The InChIKey is ZFONWEDHINAUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-6-31-26(30)24-18(4)25(21-10-8-7-9-11-21)28(19(24)5)16-23(29)27-22-14-12-20(13-15-22)17(2)3/h7-15,17H,6,16H2,1-5H3,(H,27,29).

What are the key properties of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate?

ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).