3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide

C17H16N2O4 — CID 129207911

IUPAC3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide
SMILESCc1cccc2c(-c3cccc([N+](C)([O-])O)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C17H16N2O4/c1-10-5-3-8-13-14(16(17(20)21)18-15(10)13)11-6-4-7-12(9-11)19(2,22)23/h3-9,18,22H,1-2H3,(H,20,21)
InChIKeySVUBBKPYNGTKCV-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.67
Rot. Bonds3

About 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide

3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide (PubChem CID 129207911) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide.

Molecular Properties

Compound Name3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide
PubChem CID129207911
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide
SMILESCc1cccc2c(-c3cccc([N+](C)([O-])O)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C17H16N2O4/c1-10-5-3-8-13-14(16(17(20)21)18-15(10)13)11-6-4-7-12(9-11)19(2,22)23/h3-9,18,22H,1-2H3,(H,20,21)
InChIKeySVUBBKPYNGTKCV-UHFFFAOYSA-N
XLogP3.67
TPSA96.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide?
The IUPAC name of 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide (CID 129207911) is 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide.
What is the SMILES notation for 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide?
The canonical SMILES for 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide is Cc1cccc2c(-c3cccc([N+](C)([O-])O)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide?
The InChIKey is SVUBBKPYNGTKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-5-3-8-13-14(16(17(20)21)18-15(10)13)11-6-4-7-12(9-11)19(2,22)23/h3-9,18,22H,1-2H3,(H,20,21).
What are the key properties of 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide?
3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide has a molecular weight of 312.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-7-methyl-1H-indol-3-yl)-N-hydroxy-N-methylbenzeneamine oxide is sourced from PubChem (CID 129207911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).