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

C11H7NO3 — CID 142678892

IUPAC3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C11H7NO3/c13-8-2-3-10-9(5-8)7(6-12-10)1-4-11(14)15/h2-3,5-6,12-13H,(H,14,15)
InChIKeyJPKZWFNVSOMFPE-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.31
Rot. Bonds

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

3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid (PubChem CID 142678892) has the molecular formula C11H7NO3 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid
PubChem CID142678892
Molecular FormulaC11H7NO3
Molecular Weight201.18 g/mol
Exact Mass201.04
IUPAC Name3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C11H7NO3/c13-8-2-3-10-9(5-8)7(6-12-10)1-4-11(14)15/h2-3,5-6,12-13H,(H,14,15)
InChIKeyJPKZWFNVSOMFPE-UHFFFAOYSA-N
XLogP1.31
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-hydroxy-1H-indol-3-yl)propanedioic acid
CID 91074600
3-fluoro-1H-indol-5-ol
CID 105429509
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-6-carboxylic acid
CID 59364245
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-5-carbaldehyde
CID 89275643
5-(5-hydroxy-1H-indol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 136985897
3-prop-2-enyl-1H-indol-5-ol
CID 24746176
3-[(2S)-1-aminopropan-2-yl]-1H-indol-5-ol
CID 23928157
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
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
5-(5-hydroxy-1H-indol-3-yl)-1H-imidazole-2-carboxylic acid
CID 82386599

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid (CID 142678892) is 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid is O=C(O)C#Cc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid?
The InChIKey is JPKZWFNVSOMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3/c13-8-2-3-10-9(5-8)7(6-12-10)1-4-11(14)15/h2-3,5-6,12-13H,(H,14,15).
What are the key properties of 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid?
3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid has a molecular weight of 201.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1H-indol-3-yl)prop-2-ynoic acid is sourced from PubChem (CID 142678892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).