[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C25H24N2O5 — CID 42984636

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H24N2O5/c1-25(2)19-6-4-5-7-20(19)26(3)21(25)14-18(28)15-32-24(31)16-8-10-17(11-9-16)27-22(29)12-13-23(27)30/h4-11,14H,12-13,15H2,1-3H3/b21-14-
InChIKeyHFGPJFIELNEHQT-STZFKDTASA-N
MW432.48 g/mol
LogP3.38
Rot. Bonds5

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 42984636) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID42984636
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H24N2O5/c1-25(2)19-6-4-5-7-20(19)26(3)21(25)14-18(28)15-32-24(31)16-8-10-17(11-9-16)27-22(29)12-13-23(27)30/h4-11,14H,12-13,15H2,1-3H3/b21-14-
InChIKeyHFGPJFIELNEHQT-STZFKDTASA-N
XLogP3.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 3626655
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate
CID 36508640
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 25041319

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 42984636) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CN1/C(=C\C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is HFGPJFIELNEHQT-STZFKDTASA-N. The full InChI is InChI=1S/C25H24N2O5/c1-25(2)19-6-4-5-7-20(19)26(3)21(25)14-18(28)15-32-24(31)16-8-10-17(11-9-16)27-22(29)12-13-23(27)30/h4-11,14H,12-13,15H2,1-3H3/b21-14-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 42984636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).