ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H17N3O4 — CID 135800763

IUPACethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]c(O)c(/C=N/c3cccc(CO)c3)c2c1
InChIInChI=1S/C18H17N3O4/c1-2-25-18(24)12-7-14-15(17(23)21-16(14)20-8-12)9-19-13-5-3-4-11(6-13)10-22/h3-9,22-23H,2,10H2,1H3,(H,20,21)/b19-9+
InChIKeyQXSJDBXOFLVARS-DJKKODMXSA-N
MW339.35 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 135800763) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID135800763
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]c(O)c(/C=N/c3cccc(CO)c3)c2c1
InChIInChI=1S/C18H17N3O4/c1-2-25-18(24)12-7-14-15(17(23)21-16(14)20-8-12)9-19-13-5-3-4-11(6-13)10-22/h3-9,22-23H,2,10H2,1H3,(H,20,21)/b19-9+
InChIKeyQXSJDBXOFLVARS-DJKKODMXSA-N
XLogP2.69
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 135800764
ethyl 2-hydroxy-3-[[4-(3-methyl-5-oxo-1H-pyrazol-2-yl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 135804117
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 5-hydroxyquinoline-3-carboxylate
CID 135618214
3-[(3-ethylphenyl)iminomethyl]-5-fluoro-1H-indol-2-ol
CID 135604974
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
1-[3-[(2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]ethanone
CID 3587554
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
ethyl 8-ethoxyquinoline-3-carboxylate
CID 122362443
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 135800763) is ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]c(O)c(/C=N/c3cccc(CO)c3)c2c1.
What is the InChIKey of ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QXSJDBXOFLVARS-DJKKODMXSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-25-18(24)12-7-14-15(17(23)21-16(14)20-8-12)9-19-13-5-3-4-11(6-13)10-22/h3-9,22-23H,2,10H2,1H3,(H,20,21)/b19-9+.
What are the key properties of ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[[3-(hydroxymethyl)phenyl]iminomethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 135800763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).