methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate

C18H14N2O4 — CID 164675036

IUPACmethyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIInChI=1S/C18H14N2O4/c1-23-18(22)14-4-2-3-11-7-13(24-16(11)14)10-20-9-12-5-6-19-8-15(12)17(20)21/h2-8H,9-10H2,1H3
InChIKeyWYBOMSCGLGXURH-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate

methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164675036) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164675036
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Namemethyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIInChI=1S/C18H14N2O4/c1-23-18(22)14-4-2-3-11-7-13(24-16(11)14)10-20-9-12-5-6-19-8-15(12)17(20)21/h2-8H,9-10H2,1H3
InChIKeyWYBOMSCGLGXURH-UHFFFAOYSA-N
XLogP2.77
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (CID 164675036) is methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12.
What is the InChIKey of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is WYBOMSCGLGXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-23-18(22)14-4-2-3-11-7-13(24-16(11)14)10-20-9-12-5-6-19-8-15(12)17(20)21/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164675036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).