[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C24H21N3O5 — CID 16596629

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 16596629) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 16596629
• Molecular Formula: C24H21N3O5
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.15
• IUPAC Name: [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)n(-c2ccccc2)c1C
• InChI: InChI=1S/C24H21N3O5/c1-15-16(2)27(18-6-4-3-5-7-18)23(19(15)13-25)26-22(28)14-32-24(29)17-8-9-20-21(12-17)31-11-10-30-20/h3-9,12H,10-11,14H2,1-2H3,(H,26,28)
• InChIKey: XJLLSGDWJXEDKJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 16596629) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)n(-c2ccccc2)c1C.

What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is XJLLSGDWJXEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-15-16(2)27(18-6-4-3-5-7-18)23(19(15)13-25)26-22(28)14-32-24(29)17-8-9-20-21(12-17)31-11-10-30-20/h3-9,12H,10-11,14H2,1-2H3,(H,26,28).

What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 16596629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).