2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H19F2N3O4Se — CID 86566941

About 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 86566941) has the molecular formula C25H19F2N3O4Se and a molecular weight of 542.40 g/mol. Its IUPAC name is 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 86566941
• Molecular Formula: C25H19F2N3O4Se
• Molecular Weight: 542.40 g/mol
• Exact Mass: 543.05
• IUPAC Name: 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: Cc1[nH]c(/C=C2/C(=O)Nc3c(F)cccc32)c(C)c1C(=O)OCCn1[se]c2ccc(F)cc2c1=O
• InChI: InChI=1S/C25H19F2N3O4Se/c1-12-19(11-16-15-4-3-5-18(27)22(15)29-23(16)31)28-13(2)21(12)25(33)34-9-8-30-24(32)17-10-14(26)6-7-20(17)35-30/h3-7,10-11,28H,8-9H2,1-2H3,(H,29,31)/b16-11+
• InChIKey: VCNJBWWNZQZBSM-LFIBNONCSA-N
• XLogP: 3.63
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 86566941) is 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(/C=C2/C(=O)Nc3c(F)cccc32)c(C)c1C(=O)OCCn1[se]c2ccc(F)cc2c1=O.

What is the InChIKey of 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is VCNJBWWNZQZBSM-LFIBNONCSA-N. The full InChI is InChI=1S/C25H19F2N3O4Se/c1-12-19(11-16-15-4-3-5-18(27)22(15)29-23(16)31)28-13(2)21(12)25(33)34-9-8-30-24(32)17-10-14(26)6-7-20(17)35-30/h3-7,10-11,28H,8-9H2,1-2H3,(H,29,31)/b16-11+.

What are the key properties of 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 542.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(E)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86566941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).