methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate

C17H13NO5 — CID 25230461

IUPACmethyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C17H13NO5/c1-22-12-6-3-10(4-7-12)15-16(19)13-8-5-11(17(20)23-2)9-14(13)18(15)21/h3-9H,1-2H3
InChIKeySQSJKHZEXNCNEH-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate

methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate (PubChem CID 25230461) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate
PubChem CID25230461
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C17H13NO5/c1-22-12-6-3-10(4-7-12)15-16(19)13-8-5-11(17(20)23-2)9-14(13)18(15)21/h3-9H,1-2H3
InChIKeySQSJKHZEXNCNEH-UHFFFAOYSA-N
XLogP2.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate (CID 25230461) is methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate is COC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccc(OC)cc1)C2=O.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate?
The InChIKey is SQSJKHZEXNCNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-12-6-3-10(4-7-12)15-16(19)13-8-5-11(17(20)23-2)9-14(13)18(15)21/h3-9H,1-2H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate?
methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-1-oxido-3-oxoindol-1-ium-6-carboxylate is sourced from PubChem (CID 25230461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).