(E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid

C12H11NO4 — CID 141342745

IUPAC(E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid
SMILESO=C(O)/C(O)=C\C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C12H11NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,10,13-15H,(H,16,17)/b11-6+
InChIKeyVHQRYPFGGMJBES-IZZDOVSWSA-N
MW233.22 g/mol
LogP1.73
Rot. Bonds3

About (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid

(E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid (PubChem CID 141342745) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid
PubChem CID141342745
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid
SMILESO=C(O)/C(O)=C\C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C12H11NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,10,13-15H,(H,16,17)/b11-6+
InChIKeyVHQRYPFGGMJBES-IZZDOVSWSA-N
XLogP1.73
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid
CID 141265593
1H-indol-5-yl(phenyl)methanol
CID 19042833
(4-fluorophenyl)-(1H-indol-5-yl)methanol
CID 81444818
2-(1H-indol-5-yl)propanamide
CID 140559721
1H-indol-5-yl-(3,4,5-trifluorophenyl)methanol
CID 81444552
5-propan-2-yl-1H-indole
CID 10558918
methyl (2R)-2-amino-2-(1H-indol-5-yl)acetate
CID 131526259
4-[hydroxy(1H-indol-5-yl)methyl]benzonitrile
CID 115480990
(4-fluoro-2-methylphenyl)-(1H-indol-5-yl)methanol
CID 81445082
hexanedioic acid;bis(1-(1H-indol-5-yl)ethanamine)
CID 15140319
(3-fluoro-4-methylphenyl)-(1H-indol-5-yl)methanol
CID 81444351
(1R)-3-amino-1-(1H-indol-5-yl)propan-1-ol
CID 96590440

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid?
The IUPAC name of (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid (CID 141342745) is (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid?
The canonical SMILES for (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid is O=C(O)/C(O)=C\C(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid?
The InChIKey is VHQRYPFGGMJBES-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,10,13-15H,(H,16,17)/b11-6+.
What are the key properties of (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid?
(E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-dihydroxy-4-(1H-indol-5-yl)but-2-enoic acid is sourced from PubChem (CID 141342745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).