2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione

C19H14N2O5 — CID 102584273

IUPAC2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)[N+]([O-])=C(CCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C19H14N2O5/c1-26-11-6-7-14-16(10-11)21(25)15(17(14)22)8-9-20-18(23)12-4-2-3-5-13(12)19(20)24/h2-7,10H,8-9H2,1H3
InChIKeyWATXTPGLDHAVSG-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione

2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 102584273) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione
PubChem CID102584273
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)[N+]([O-])=C(CCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C19H14N2O5/c1-26-11-6-7-14-16(10-11)21(25)15(17(14)22)8-9-20-18(23)12-4-2-3-5-13(12)19(20)24/h2-7,10H,8-9H2,1H3
InChIKeyWATXTPGLDHAVSG-UHFFFAOYSA-N
XLogP2.16
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione (CID 102584273) is 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione is COc1ccc2c(c1)[N+]([O-])=C(CCN1C(=O)c3ccccc3C1=O)C2=O.
What is the InChIKey of 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is WATXTPGLDHAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-26-11-6-7-14-16(10-11)21(25)15(17(14)22)8-9-20-18(23)12-4-2-3-5-13(12)19(20)24/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 350.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 102584273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).