methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate

C14H13NO4 — CID 170501687

IUPACmethyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1c(C)ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C14H13NO4/c1-8-6-7-10-12(13(17)14(18)15-10)9(8)4-3-5-11(16)19-2/h3-4,6-7H,5H2,1-2H3,(H,15,17,18)
InChIKeyVQLLIGXZDBUWCY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.71
Rot. Bonds3

About methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate

methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate (PubChem CID 170501687) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate
PubChem CID170501687
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1c(C)ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C14H13NO4/c1-8-6-7-10-12(13(17)14(18)15-10)9(8)4-3-5-11(16)19-2/h3-4,6-7H,5H2,1-2H3,(H,15,17,18)
InChIKeyVQLLIGXZDBUWCY-UHFFFAOYSA-N
XLogP1.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate?
The IUPAC name of methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate (CID 170501687) is methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate?
The canonical SMILES for methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate is COC(=O)CC=Cc1c(C)ccc2c1C(=O)C(=O)N2.
What is the InChIKey of methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate?
The InChIKey is VQLLIGXZDBUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-6-7-10-12(13(17)14(18)15-10)9(8)4-3-5-11(16)19-2/h3-4,6-7H,5H2,1-2H3,(H,15,17,18).
What are the key properties of methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate?
methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate has a molecular weight of 259.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-2,3-dioxo-1H-indol-4-yl)but-3-enoate is sourced from PubChem (CID 170501687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).