2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid

C13H15NO4 — CID 115073165

IUPAC2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid
SMILESCCn1c(C)c(C(O)C(=O)O)c2cccc(O)c21
InChIInChI=1S/C13H15NO4/c1-3-14-7(2)10(12(16)13(17)18)8-5-4-6-9(15)11(8)14/h4-6,12,15-16H,3H2,1-2H3,(H,17,18)
InChIKeyYJAACQNGYHDNTP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.79
Rot. Bonds3

About 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid

2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid (PubChem CID 115073165) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid
PubChem CID115073165
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid
SMILESCCn1c(C)c(C(O)C(=O)O)c2cccc(O)c21
InChIInChI=1S/C13H15NO4/c1-3-14-7(2)10(12(16)13(17)18)8-5-4-6-9(15)11(8)14/h4-6,12,15-16H,3H2,1-2H3,(H,17,18)
InChIKeyYJAACQNGYHDNTP-UHFFFAOYSA-N
XLogP1.79
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid (CID 115073165) is 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid is CCn1c(C)c(C(O)C(=O)O)c2cccc(O)c21.
What is the InChIKey of 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid?
The InChIKey is YJAACQNGYHDNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-14-7(2)10(12(16)13(17)18)8-5-4-6-9(15)11(8)14/h4-6,12,15-16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid?
2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-7-hydroxy-2-methylindol-3-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 115073165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).