4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one

C48H34N2O8 — CID 67028526

IUPAC4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21.Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21
InChIInChI=1S/2C24H17NO4/c2*1-25-13-15(10-21-24(28)23-19(27)11-16(26)12-20(23)29-21)22-17(8-5-9-18(22)25)14-6-3-2-4-7-14/h2*2-13,26-27H,1H3
InChIKeyRZRMRMNLVAKZFE-UHFFFAOYSA-N
MW766.81 g/mol
LogP9.75
Rot. Bonds4

About 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one

4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 67028526) has the molecular formula C48H34N2O8 and a molecular weight of 766.81 g/mol. Its IUPAC name is 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID67028526
Molecular FormulaC48H34N2O8
Molecular Weight766.81 g/mol
Exact Mass766.23
IUPAC Name4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21.Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21
InChIInChI=1S/2C24H17NO4/c2*1-25-13-15(10-21-24(28)23-19(27)11-16(26)12-20(23)29-21)22-17(8-5-9-18(22)25)14-6-3-2-4-7-14/h2*2-13,26-27H,1H3
InChIKeyRZRMRMNLVAKZFE-UHFFFAOYSA-N
XLogP9.75
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one (CID 67028526) is 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one is Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21.Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21.
What is the InChIKey of 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is RZRMRMNLVAKZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H17NO4/c2*1-25-13-15(10-21-24(28)23-19(27)11-16(26)12-20(23)29-21)22-17(8-5-9-18(22)25)14-6-3-2-4-7-14/h2*2-13,26-27H,1H3.
What are the key properties of 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one?
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 766.81 g/mol, XLogP of 9.75, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 67028526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).