3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid

C14H17NO3 — CID 117370245

IUPAC3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid
SMILESCc1cc2c(O)c(CC(C)(C)C(=O)O)ccc2[nH]1
InChIInChI=1S/C14H17NO3/c1-8-6-10-11(15-8)5-4-9(12(10)16)7-14(2,3)13(17)18/h4-6,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyJBNKFXCWXGGDQS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid

3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117370245) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117370245
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid
SMILESCc1cc2c(O)c(CC(C)(C)C(=O)O)ccc2[nH]1
InChIInChI=1S/C14H17NO3/c1-8-6-10-11(15-8)5-4-9(12(10)16)7-14(2,3)13(17)18/h4-6,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyJBNKFXCWXGGDQS-UHFFFAOYSA-N
XLogP2.84
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-(aminomethyl)-2-methyl-1H-indol-4-ol
CID 82599148
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487920
2,2-dimethyl-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84637709
1-(4-hydroxy-2-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117435909
ethyl N-(4-hydroxy-2-methyl-1H-indol-5-yl)carbamate
CID 11770383
3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407548
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195358
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid (CID 117370245) is 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid is Cc1cc2c(O)c(CC(C)(C)C(=O)O)ccc2[nH]1.
What is the InChIKey of 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is JBNKFXCWXGGDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-6-10-11(15-8)5-4-9(12(10)16)7-14(2,3)13(17)18/h4-6,15-16H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid?
3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methyl-1H-indol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117370245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).