(Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid

C12H9NO4 — CID 11053453

IUPAC(Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13-14H,(H,16,17)/b10-5-
InChIKeyJWHDDZDAUJYVPI-YHYXMXQVSA-N
MW231.21 g/mol
LogP1.72
Rot. Bonds3

About (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid

(Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid (PubChem CID 11053453) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid
PubChem CID11053453
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13-14H,(H,16,17)/b10-5-
InChIKeyJWHDDZDAUJYVPI-YHYXMXQVSA-N
XLogP1.72
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid (CID 11053453) is (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccccc12.
What is the InChIKey of (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid?
The InChIKey is JWHDDZDAUJYVPI-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13-14H,(H,16,17)/b10-5-.
What are the key properties of (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid?
(Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid has a molecular weight of 231.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-(1H-indol-3-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 11053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).