methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate

C17H13NO5 — CID 25230466

IUPACmethyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-12-7-8-14-13(9-12)16(19)15(18(14)21)10-3-5-11(6-4-10)17(20)23-2/h3-9H,1-2H3
InChIKeyRRPQMSNJJSNXQJ-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.31
Rot. Bonds3

About methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate

methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate (PubChem CID 25230466) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate
PubChem CID25230466
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-12-7-8-14-13(9-12)16(19)15(18(14)21)10-3-5-11(6-4-10)17(20)23-2/h3-9H,1-2H3
InChIKeyRRPQMSNJJSNXQJ-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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Related Compounds

2-(4-acetylphenyl)-5-methoxy-1-oxidoindol-1-ium-3-one
CID 25230462
5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one
CID 25230309
methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
CID 67974256
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
methyl 4-(5-methoxy-3H-indol-2-yl)benzoate
CID 149248576
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[2-acetyl-4-(4-methoxyphenyl)phenyl]benzoate
CID 146165919
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate?
The IUPAC name of methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate (CID 25230466) is methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate is COC(=O)c1ccc(C2=[N+]([O-])c3ccc(OC)cc3C2=O)cc1.
What is the InChIKey of methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate?
The InChIKey is RRPQMSNJJSNXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-12-7-8-14-13(9-12)16(19)15(18(14)21)10-3-5-11(6-4-10)17(20)23-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate?
methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate 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 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate is sourced from PubChem (CID 25230466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).