(2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one

C23H16N2O3 — CID 46883991

IUPAC(2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccccc3)ccnc21
InChIInChI=1S/C23H16N2O3/c1-25-13-15(12-19-22(27)21-17(26)8-5-9-18(21)28-19)20-16(10-11-24-23(20)25)14-6-3-2-4-7-14/h2-13,26H,1H3/b19-12-
InChIKeyUZKSZCHJTSIAEZ-UNOMPAQXSA-N
MW368.39 g/mol
LogP4.56
Rot. Bonds2

About (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 46883991) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID46883991
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name(2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccccc3)ccnc21
InChIInChI=1S/C23H16N2O3/c1-25-13-15(12-19-22(27)21-17(26)8-5-9-18(21)28-19)20-16(10-11-24-23(20)25)14-6-3-2-4-7-14/h2-13,26H,1H3/b19-12-
InChIKeyUZKSZCHJTSIAEZ-UNOMPAQXSA-N
XLogP4.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one (CID 46883991) is (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccccc3)ccnc21.
What is the InChIKey of (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is UZKSZCHJTSIAEZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-25-13-15(12-19-22(27)21-17(26)8-5-9-18(21)28-19)20-16(10-11-24-23(20)25)14-6-3-2-4-7-14/h2-13,26H,1H3/b19-12-.
What are the key properties of (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 368.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-hydroxy-2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).