3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid

C14H17NO3 — CID 117194610

IUPAC3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)cc2c(O)cccc21
InChIInChI=1S/C14H17NO3/c1-14(2,13(17)18)8-9-7-10-11(15(9)3)5-4-6-12(10)16/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeySYYPDKXPAQBYFX-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid

3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117194610) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117194610
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)cc2c(O)cccc21
InChIInChI=1S/C14H17NO3/c1-14(2,13(17)18)8-9-7-10-11(15(9)3)5-4-6-12(10)16/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeySYYPDKXPAQBYFX-UHFFFAOYSA-N
XLogP2.54
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid (CID 117194610) is 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid is Cn1c(CC(C)(C)C(=O)O)cc2c(O)cccc21.
What is the InChIKey of 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is SYYPDKXPAQBYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,13(17)18)8-9-7-10-11(15(9)3)5-4-6-12(10)16/h4-7,16H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117194610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).