2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid

C15H14N2O4 — CID 10541182

IUPAC2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid
SMILESO=C(O)COC1c2ccccc2C(=O)N1Cn1cccc1
InChIInChI=1S/C15H14N2O4/c18-13(19)9-21-15-12-6-2-1-5-11(12)14(20)17(15)10-16-7-3-4-8-16/h1-8,15H,9-10H2,(H,18,19)
InChIKeyPANYBNZVUXYTCJ-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.70
Rot. Bonds5

About 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid

2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid (PubChem CID 10541182) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid
PubChem CID10541182
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid
SMILESO=C(O)COC1c2ccccc2C(=O)N1Cn1cccc1
InChIInChI=1S/C15H14N2O4/c18-13(19)9-21-15-12-6-2-1-5-11(12)14(20)17(15)10-16-7-3-4-8-16/h1-8,15H,9-10H2,(H,18,19)
InChIKeyPANYBNZVUXYTCJ-UHFFFAOYSA-N
XLogP1.70
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid (CID 10541182) is 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid is O=C(O)COC1c2ccccc2C(=O)N1Cn1cccc1.
What is the InChIKey of 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid?
The InChIKey is PANYBNZVUXYTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-13(19)9-21-15-12-6-2-1-5-11(12)14(20)17(15)10-16-7-3-4-8-16/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid?
2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid has a molecular weight of 286.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-oxo-2-(pyrrol-1-ylmethyl)-1H-isoindol-1-yl]oxy]acetic acid is sourced from PubChem (CID 10541182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).