4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid

C14H13NO4 — CID 3012072

IUPAC4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCn1c(C(O)=CC(=O)C(=O)O)cc2ccccc21
InChIInChI=1S/C14H13NO4/c1-2-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19/h3-8,16H,2H2,1H3,(H,18,19)
InChIKeyXYQUODHBLYDZCJ-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.21
Rot. Bonds4

About 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid

4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 3012072) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID3012072
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCCn1c(C(O)=CC(=O)C(=O)O)cc2ccccc21
InChIInChI=1S/C14H13NO4/c1-2-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19/h3-8,16H,2H2,1H3,(H,18,19)
InChIKeyXYQUODHBLYDZCJ-UHFFFAOYSA-N
XLogP2.21
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 3012072) is 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid is CCn1c(C(O)=CC(=O)C(=O)O)cc2ccccc21.
What is the InChIKey of 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is XYQUODHBLYDZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19/h3-8,16H,2H2,1H3,(H,18,19).
What are the key properties of 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid?
4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 3012072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).