2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

C25H20FN3O4Se — CID 71660020

About 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 71660020) has the molecular formula C25H20FN3O4Se and a molecular weight of 524.41 g/mol. Its IUPAC name is 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 71660020
• Molecular Formula: C25H20FN3O4Se
• Molecular Weight: 524.41 g/mol
• Exact Mass: 525.06
• IUPAC Name: 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1C(=O)OCCn1[se]c2cc(F)ccc2c1=O
• InChI: InChI=1S/C25H20FN3O4Se/c1-13-20(12-18-16-5-3-4-6-19(16)28-23(18)30)27-14(2)22(13)25(32)33-10-9-29-24(31)17-8-7-15(26)11-21(17)34-29/h3-8,11-12,27H,9-10H2,1-2H3,(H,28,30)/b18-12-
• InChIKey: QWEUQLXXIOXRHE-PDGQHHTCSA-N
• XLogP: 3.49
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	3.49
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-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 71660020) is 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1C(=O)OCCn1[se]c2cc(F)ccc2c1=O.

What is the InChIKey of 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?

The InChIKey is QWEUQLXXIOXRHE-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H20FN3O4Se/c1-13-20(12-18-16-5-3-4-6-19(16)28-23(18)30)27-14(2)22(13)25(32)33-10-9-29-24(31)17-8-7-15(26)11-21(17)34-29/h3-8,11-12,27H,9-10H2,1-2H3,(H,28,30)/b18-12-.

What are the key properties of 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?

2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 524.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71660020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).