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

C26H22FN3O4Se — CID 71660466

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

2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 71660466) has the molecular formula C26H22FN3O4Se and a molecular weight of 538.44 g/mol. Its IUPAC name is 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 71660466
• Molecular Formula: C26H22FN3O4Se
• Molecular Weight: 538.44 g/mol
• Exact Mass: 539.08
• IUPAC Name: 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
• SMILES: Cc1cccc2c1NC(=O)/C2=C\c1[nH]c(C)c(C(=O)OCCn2[se]c3cccc(F)c3c2=O)c1C
• InChI: InChI=1S/C26H22FN3O4Se/c1-13-6-4-7-16-17(24(31)29-23(13)16)12-19-14(2)21(15(3)28-19)26(33)34-11-10-30-25(32)22-18(27)8-5-9-20(22)35-30/h4-9,12,28H,10-11H2,1-3H3,(H,29,31)/b17-12-
• InChIKey: JJDPXNZGGUBKNG-ATVHPVEESA-N
• XLogP: 3.80
• 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	538.44
LogP ≤ 5	3.80
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-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 71660466) is 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

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

The canonical SMILES for 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is Cc1cccc2c1NC(=O)/C2=C\c1[nH]c(C)c(C(=O)OCCn2[se]c3cccc(F)c3c2=O)c1C.

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

The InChIKey is JJDPXNZGGUBKNG-ATVHPVEESA-N. The full InChI is InChI=1S/C26H22FN3O4Se/c1-13-6-4-7-16-17(24(31)29-23(13)16)12-19-14(2)21(15(3)28-19)26(33)34-11-10-30-25(32)22-18(27)8-5-9-20(22)35-30/h4-9,12,28H,10-11H2,1-3H3,(H,29,31)/b17-12-.

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

2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 538.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(7-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71660466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).