diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate

C19H18N2O5 — CID 19977730

IUPACdiethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc(-c3ccccc3)n2O)nc1C(=O)OCC
InChIInChI=1S/C19H18N2O5/c1-3-25-18(22)13-10-16-14(20-17(13)19(23)26-4-2)11-15(21(16)24)12-8-6-5-7-9-12/h5-11,24H,3-4H2,1-2H3
InChIKeyOERXISAJONBMMM-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.29
Rot. Bonds5

About diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate

diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate (PubChem CID 19977730) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate
PubChem CID19977730
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namediethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc(-c3ccccc3)n2O)nc1C(=O)OCC
InChIInChI=1S/C19H18N2O5/c1-3-25-18(22)13-10-16-14(20-17(13)19(23)26-4-2)11-15(21(16)24)12-8-6-5-7-9-12/h5-11,24H,3-4H2,1-2H3
InChIKeyOERXISAJONBMMM-UHFFFAOYSA-N
XLogP3.29
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate?
The IUPAC name of diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate (CID 19977730) is diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate is CCOC(=O)c1cc2c(cc(-c3ccccc3)n2O)nc1C(=O)OCC.
What is the InChIKey of diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate?
The InChIKey is OERXISAJONBMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-3-25-18(22)13-10-16-14(20-17(13)19(23)26-4-2)11-15(21(16)24)12-8-6-5-7-9-12/h5-11,24H,3-4H2,1-2H3.
What are the key properties of diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate?
diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 19977730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).