(2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one

C17H12N2O4 — CID 46884123

IUPAC(2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccnc21
InChIInChI=1S/C17H12N2O4/c1-19-8-9(11-3-2-4-18-17(11)19)5-14-16(22)15-12(21)6-10(20)7-13(15)23-14/h2-8,20-21H,1H3/b14-5-
InChIKeyIOUIHCWMVAPKAD-RZNTYIFUSA-N
MW308.29 g/mol
LogP2.60
Rot. Bonds1

About (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 46884123) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID46884123
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccnc21
InChIInChI=1S/C17H12N2O4/c1-19-8-9(11-3-2-4-18-17(11)19)5-14-16(22)15-12(21)6-10(20)7-13(15)23-14/h2-8,20-21H,1H3/b14-5-
InChIKeyIOUIHCWMVAPKAD-RZNTYIFUSA-N
XLogP2.60
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one (CID 46884123) is (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccnc21.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is IOUIHCWMVAPKAD-RZNTYIFUSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-19-8-9(11-3-2-4-18-17(11)19)5-14-16(22)15-12(21)6-10(20)7-13(15)23-14/h2-8,20-21H,1H3/b14-5-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 308.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).