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

C25H20ClN3O4Se — CID 71659989

IUPAC2-(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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)OCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C25H20ClN3O4Se/c1-13-20(12-18-17-11-15(26)7-8-19(17)28-23(18)30)27-14(2)22(13)25(32)33-10-9-29-24(31)16-5-3-4-6-21(16)34-29/h3-8,11-12,27H,9-10H2,1-2H3,(H,28,30)/b18-12-
InChIKeySQOLJZINJNAZCT-PDGQHHTCSA-N
MW540.87 g/mol
LogP4.01
Rot. Bonds5

About 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

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 (PubChem CID 71659989) has the molecular formula C25H20ClN3O4Se and a molecular weight of 540.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID71659989
Molecular FormulaC25H20ClN3O4Se
Molecular Weight540.87 g/mol
Exact Mass541.03
IUPAC Name2-(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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)OCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C25H20ClN3O4Se/c1-13-20(12-18-17-11-15(26)7-8-19(17)28-23(18)30)27-14(2)22(13)25(32)33-10-9-29-24(31)16-5-3-4-6-21(16)34-29/h3-8,11-12,27H,9-10H2,1-2H3,(H,28,30)/b18-12-
InChIKeySQOLJZINJNAZCT-PDGQHHTCSA-N
XLogP4.01
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.87
LogP ≤ 54.01
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)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

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-(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
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
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
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
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-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68846681
N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 160515224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)OCCn1[se]c2ccccc2c1=O.
What is the InChIKey of 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?
The InChIKey is SQOLJZINJNAZCT-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H20ClN3O4Se/c1-13-20(12-18-17-11-15(26)7-8-19(17)28-23(18)30)27-14(2)22(13)25(32)33-10-9-29-24(31)16-5-3-4-6-21(16)34-29/h3-8,11-12,27H,9-10H2,1-2H3,(H,28,30)/b18-12-.
What are the key properties of 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?
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 has a molecular weight of 540.87 g/mol, XLogP of 4.01, 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)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71659989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).