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

C25H20FN3O4Se — CID 86566873

IUPAC2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c(F)cccc32)c(C)c1C(=O)OCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C25H20FN3O4Se/c1-13-19(12-17-15-7-5-8-18(26)22(15)28-23(17)30)27-14(2)21(13)25(32)33-11-10-29-24(31)16-6-3-4-9-20(16)34-29/h3-9,12,27H,10-11H2,1-2H3,(H,28,30)/b17-12-
InChIKeyXBBJDKWBKUFFPL-ATVHPVEESA-N
MW524.41 g/mol
LogP3.49
Rot. Bonds5

About 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-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)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 86566873) has the molecular formula C25H20FN3O4Se and a molecular weight of 524.41 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID86566873
Molecular FormulaC25H20FN3O4Se
Molecular Weight524.41 g/mol
Exact Mass525.06
IUPAC Name2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c(F)cccc32)c(C)c1C(=O)OCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C25H20FN3O4Se/c1-13-19(12-17-15-7-5-8-18(26)22(15)28-23(17)30)27-14(2)21(13)25(32)33-11-10-29-24(31)16-6-3-4-9-20(16)34-29/h3-9,12,27H,10-11H2,1-2H3,(H,28,30)/b17-12-
InChIKeyXBBJDKWBKUFFPL-ATVHPVEESA-N
XLogP3.49
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71659989
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
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
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
2,4-dimethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069514
N-[2-(diethylamino)ethyl]-5-[(Z)-[7-(1H-indol-6-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 118696412
N-(2-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-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)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 86566873) is 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-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)-(7-fluoro-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)-(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]c2ccccc2c1=O.
What is the InChIKey of 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XBBJDKWBKUFFPL-ATVHPVEESA-N. The full InChI is InChI=1S/C25H20FN3O4Se/c1-13-19(12-17-15-7-5-8-18(26)22(15)28-23(17)30)27-14(2)21(13)25(32)33-11-10-29-24(31)16-6-3-4-9-20(16)34-29/h3-9,12,27H,10-11H2,1-2H3,(H,28,30)/b17-12-.
What are the key properties of 2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-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)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-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-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(7-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86566873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).