(2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

C23H16N2O5 — CID 46885565

IUPAC(2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]c(-c3cccnc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C23H16N2O5/c1-29-14-4-5-17-15(9-14)16(22(25-17)12-3-2-6-24-11-12)10-20-23(28)21-18(27)7-13(26)8-19(21)30-20/h2-11,25-27H,1H3/b20-10-
InChIKeyWXXQJPCZRLPSPS-JMIUGGIZSA-N
MW400.39 g/mol
LogP4.27
Rot. Bonds3

About (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 46885565) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID46885565
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2[nH]c(-c3cccnc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C23H16N2O5/c1-29-14-4-5-17-15(9-14)16(22(25-17)12-3-2-6-24-11-12)10-20-23(28)21-18(27)7-13(26)8-19(21)30-20/h2-11,25-27H,1H3/b20-10-
InChIKeyWXXQJPCZRLPSPS-JMIUGGIZSA-N
XLogP4.27
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (CID 46885565) is (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is COc1ccc2[nH]c(-c3cccnc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is WXXQJPCZRLPSPS-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-29-14-4-5-17-15(9-14)16(22(25-17)12-3-2-6-24-11-12)10-20-23(28)21-18(27)7-13(26)8-19(21)30-20/h2-11,25-27H,1H3/b20-10-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 400.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[(5-methoxy-2-pyridin-3-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46885565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).