[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C24H23N3O4 — CID 98587106

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCN1/C(=C/C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C24H23N3O4/c1-24(2)18-10-6-7-11-20(18)27(3)21(24)12-15(28)14-31-22(29)13-19-16-8-4-5-9-17(16)23(30)26-25-19/h4-12H,13-14H2,1-3H3,(H,26,30)/b21-12+
InChIKeyPUPWDPVCLPARQS-CIAFOILYSA-N
MW417.47 g/mol
LogP2.89
Rot. Bonds5

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 98587106) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID98587106
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCN1/C(=C/C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C24H23N3O4/c1-24(2)18-10-6-7-11-20(18)27(3)21(24)12-15(28)14-31-22(29)13-19-16-8-4-5-9-17(16)23(30)26-25-19/h4-12H,13-14H2,1-3H3,(H,26,30)/b21-12+
InChIKeyPUPWDPVCLPARQS-CIAFOILYSA-N
XLogP2.89
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
CID 98416141
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 2417890
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
[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] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[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] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 98587106) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CN1/C(=C/C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)C(C)(C)c2ccccc21.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is PUPWDPVCLPARQS-CIAFOILYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-24(2)18-10-6-7-11-20(18)27(3)21(24)12-15(28)14-31-22(29)13-19-16-8-4-5-9-17(16)23(30)26-25-19/h4-12H,13-14H2,1-3H3,(H,26,30)/b21-12+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 417.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 98587106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).