4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid

C15H15NO4 — CID 77076054

IUPAC4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2CC=C(C)C(=O)O
InChIInChI=1S/C15H15NO4/c1-3-10-4-5-12-11(8-10)13(17)14(18)16(12)7-6-9(2)15(19)20/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyZVHPHCIDCDHXHM-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.81
Rot. Bonds4

About 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid

4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid (PubChem CID 77076054) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid
PubChem CID77076054
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2CC=C(C)C(=O)O
InChIInChI=1S/C15H15NO4/c1-3-10-4-5-12-11(8-10)13(17)14(18)16(12)7-6-9(2)15(19)20/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyZVHPHCIDCDHXHM-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid (CID 77076054) is 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid is CCc1ccc2c(c1)C(=O)C(=O)N2CC=C(C)C(=O)O.
What is the InChIKey of 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is ZVHPHCIDCDHXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-10-4-5-12-11(8-10)13(17)14(18)16(12)7-6-9(2)15(19)20/h4-6,8H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid?
4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,3-dioxoindol-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).