2-(5-hydroxy-1H-indol-3-yl)propanedioic acid

C11H9NO5 — CID 91074600

IUPAC2-(5-hydroxy-1H-indol-3-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C11H9NO5/c13-5-1-2-8-6(3-5)7(4-12-8)9(10(14)15)11(16)17/h1-4,9,12-13H,(H,14,15)(H,16,17)
InChIKeyYPGVZHROFSOADV-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.13
Rot. Bonds3

About 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid

2-(5-hydroxy-1H-indol-3-yl)propanedioic acid (PubChem CID 91074600) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-(5-hydroxy-1H-indol-3-yl)propanedioic acid
PubChem CID91074600
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name2-(5-hydroxy-1H-indol-3-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C11H9NO5/c13-5-1-2-8-6(3-5)7(4-12-8)9(10(14)15)11(16)17/h1-4,9,12-13H,(H,14,15)(H,16,17)
InChIKeyYPGVZHROFSOADV-UHFFFAOYSA-N
XLogP1.13
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[2,2-bis(5-hydroxy-1H-indol-3-yl)ethyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol
CID 155565501
3-[(2S)-1-aminopropan-2-yl]-1H-indol-5-ol
CID 23928157
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
3-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-indol-5-ol
CID 84737251
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394
3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid
CID 142678892
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
3-[3-cyclohexyl-1-(5-hydroxy-1H-indol-3-yl)propyl]-1H-indol-5-ol
CID 102450414
3-fluoro-1H-indol-5-ol
CID 105429509
3-[(5-hydroxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-ol
CID 139526498
N-[2-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-methoxyacetamide
CID 123840111
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid?
The IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid (CID 91074600) is 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid.
What is the SMILES notation for 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid?
The canonical SMILES for 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid is O=C(O)C(C(=O)O)c1c[nH]c2ccc(O)cc12.
What is the InChIKey of 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid?
The InChIKey is YPGVZHROFSOADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-5-1-2-8-6(3-5)7(4-12-8)9(10(14)15)11(16)17/h1-4,9,12-13H,(H,14,15)(H,16,17).
What are the key properties of 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid?
2-(5-hydroxy-1H-indol-3-yl)propanedioic acid has a molecular weight of 235.20 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1H-indol-3-yl)propanedioic acid is sourced from PubChem (CID 91074600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).