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

C13H15NO3 — CID 117195358

IUPAC3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cc(O)ccc2[nH]1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-13(2,12(16)17)7-9-5-8-6-10(15)3-4-11(8)14-9/h3-6,14-15H,7H2,1-2H3,(H,16,17)
InChIKeyIHUJVJZEDWJWLE-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.53
Rot. Bonds3

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

3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117195358) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117195358
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cc(O)ccc2[nH]1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-13(2,12(16)17)7-9-5-8-6-10(15)3-4-11(8)14-9/h3-6,14-15H,7H2,1-2H3,(H,16,17)
InChIKeyIHUJVJZEDWJWLE-UHFFFAOYSA-N
XLogP2.53
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate
CID 18947616
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195248
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]propanoic acid
CID 67279206
2-(aminomethyl)-1H-indol-5-ol
CID 14906013
2-(5-hydroxy-1H-indol-2-yl)acetaldehyde
CID 22134437
2-(methylaminomethyl)-1H-indol-5-ol
CID 14906015
2-(aminooxymethyl)-1H-indol-5-ol
CID 117195343
2-(5-hydroxy-1H-indol-2-yl)acetonitrile
CID 84766177
ethyl 2-amino-3-(5-hydroxy-1H-indol-2-yl)propanoate;hydrochloride
CID 22402659
2-ethyl-1H-indole-5-carboxylic acid
CID 22708328
3-(4-amino-2-oxo-1H-pyrimidin-6-yl)-2,2-dimethylpropanoic acid
CID 83857357
3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
CID 117196003

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid (CID 117195358) is 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2cc(O)ccc2[nH]1)C(=O)O.
What is the InChIKey of 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is IHUJVJZEDWJWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,12(16)17)7-9-5-8-6-10(15)3-4-11(8)14-9/h3-6,14-15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.53, 3 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-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117195358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).