methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate

C16H12F2N2O4 — CID 163242217

IUPACmethyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)CC(=O)N2c1cccc(OC(F)F)c1
InChIInChI=1S/C16H12F2N2O4/c1-23-15(22)10-5-9-6-13(21)20(14(9)19-8-10)11-3-2-4-12(7-11)24-16(17)18/h2-5,7-8,16H,6H2,1H3
InChIKeySJCADCYZYNZNBU-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.69
Rot. Bonds4

About methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 163242217) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID163242217
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Namemethyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)CC(=O)N2c1cccc(OC(F)F)c1
InChIInChI=1S/C16H12F2N2O4/c1-23-15(22)10-5-9-6-13(21)20(14(9)19-8-10)11-3-2-4-12(7-11)24-16(17)18/h2-5,7-8,16H,6H2,1H3
InChIKeySJCADCYZYNZNBU-UHFFFAOYSA-N
XLogP2.69
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 163242217) is methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)CC(=O)N2c1cccc(OC(F)F)c1.
What is the InChIKey of methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is SJCADCYZYNZNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c1-23-15(22)10-5-9-6-13(21)20(14(9)19-8-10)11-3-2-4-12(7-11)24-16(17)18/h2-5,7-8,16H,6H2,1H3.
What are the key properties of methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 163242217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).