methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate

C17H15N3O3 — CID 170994040

IUPACmethyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2ccc3[nH]cc(C=NO)c3c2)c1
InChIInChI=1S/C17H15N3O3/c1-10-5-12(17(21)23-2)7-16(20-10)11-3-4-15-14(6-11)13(8-18-15)9-19-22/h3-9,18,22H,1-2H3
InChIKeyBAHKYBYDCGBYJG-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate

methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate (PubChem CID 170994040) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate
PubChem CID170994040
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Namemethyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2ccc3[nH]cc(C=NO)c3c2)c1
InChIInChI=1S/C17H15N3O3/c1-10-5-12(17(21)23-2)7-16(20-10)11-3-4-15-14(6-11)13(8-18-15)9-19-22/h3-9,18,22H,1-2H3
InChIKeyBAHKYBYDCGBYJG-UHFFFAOYSA-N
XLogP3.13
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-cyano-1H-indol-5-yl)-6-methylpyridine-4-carboxylate
CID 67107039
methyl 2-(3-acetamidophenyl)-6-methylpyridine-4-carboxylate
CID 39732995
methyl 2-(5-chloro-2-fluorophenyl)-6-methylpyridine-4-carboxylate
CID 67469548
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
methyl 3-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]benzoate
CID 164553795
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191
N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(2-methylquinolin-4-yl)oxyacetamide
CID 136700927
ethane;methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 142241895
methyl 2-(4-fluoro-3-methylphenyl)-6-(2,2,2-trifluoroacetyl)pyridine-4-carboxylate
CID 144796299
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate (CID 170994040) is methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2ccc3[nH]cc(C=NO)c3c2)c1.
What is the InChIKey of methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate?
The InChIKey is BAHKYBYDCGBYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10-5-12(17(21)23-2)7-16(20-10)11-3-4-15-14(6-11)13(8-18-15)9-19-22/h3-9,18,22H,1-2H3.
What are the key properties of methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate?
methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxyiminomethyl)-1H-indol-5-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 170994040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).