ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate

C22H23N3O6 — CID 55444330

About ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 55444330) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 55444330
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCn2ncc(=O)c3ccccc32)c1C
• InChI: InChI=1S/C22H23N3O6/c1-4-30-22(29)20-13(2)21(24-14(20)3)18(27)12-31-19(28)9-10-25-16-8-6-5-7-15(16)17(26)11-23-25/h5-8,11,24H,4,9-10,12H2,1-3H3
• InChIKey: BNFHKQQGYIAXIP-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (CID 55444330) is ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCn2ncc(=O)c3ccccc32)c1C.

What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

The InChIKey is BNFHKQQGYIAXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-4-30-22(29)20-13(2)21(24-14(20)3)18(27)12-31-19(28)9-10-25-16-8-6-5-7-15(16)17(26)11-23-25/h5-8,11,24H,4,9-10,12H2,1-3H3.

What are the key properties of ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?

ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55444330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).