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

C26H23N3O5Se — CID 71659993

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

2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 71659993) has the molecular formula C26H23N3O5Se and a molecular weight of 536.45 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 71659993
• Molecular Formula: C26H23N3O5Se
• Molecular Weight: 536.45 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)OCCn3[se]c4ccccc4c3=O)c1C)C(=O)N2
• InChI: InChI=1S/C26H23N3O5Se/c1-14-21(13-19-18-12-16(33-3)8-9-20(18)28-24(19)30)27-15(2)23(14)26(32)34-11-10-29-25(31)17-6-4-5-7-22(17)35-29/h4-9,12-13,27H,10-11H2,1-3H3,(H,28,30)/b19-13-
• InChIKey: NMVSNQOTENTWGO-UYRXBGFRSA-N
• XLogP: 3.36
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 71659993) is 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

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

The canonical SMILES for 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)OCCn3[se]c4ccccc4c3=O)c1C)C(=O)N2.

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

The InChIKey is NMVSNQOTENTWGO-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H23N3O5Se/c1-14-21(13-19-18-12-16(33-3)8-9-20(18)28-24(19)30)27-15(2)23(14)26(32)34-11-10-29-25(31)17-6-4-5-7-22(17)35-29/h4-9,12-13,27H,10-11H2,1-3H3,(H,28,30)/b19-13-.

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

2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 536.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71659993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).