2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid

C17H21NO5 — CID 3044912

IUPAC2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid
SMILESCCCOC(=O)Cn1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C17H21NO5/c1-4-7-23-17(21)10-18-11(2)13(9-16(19)20)14-8-12(22-3)5-6-15(14)18/h5-6,8H,4,7,9-10H2,1-3H3,(H,19,20)
InChIKeyOVNYZKHYGLFJLL-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.54
Rot. Bonds7

About 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid

2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid (PubChem CID 3044912) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid
PubChem CID3044912
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid
SMILESCCCOC(=O)Cn1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C17H21NO5/c1-4-7-23-17(21)10-18-11(2)13(9-16(19)20)14-8-12(22-3)5-6-15(14)18/h5-6,8H,4,7,9-10H2,1-3H3,(H,19,20)
InChIKeyOVNYZKHYGLFJLL-UHFFFAOYSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid (CID 3044912) is 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid is CCCOC(=O)Cn1c(C)c(CC(=O)O)c2cc(OC)ccc21.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid?
The InChIKey is OVNYZKHYGLFJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-7-23-17(21)10-18-11(2)13(9-16(19)20)14-8-12(22-3)5-6-15(14)18/h5-6,8H,4,7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-(2-oxo-2-propoxyethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 3044912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).