(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one

C27H23NO5 — CID 69003007

IUPAC(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCC(C)Oc1ccc(-c2c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c3ccccc3n2C)cc1
InChIInChI=1S/C27H23NO5/c1-15(2)32-18-10-8-16(9-11-18)26-20(19-6-4-5-7-21(19)28(26)3)14-24-27(31)25-22(30)12-17(29)13-23(25)33-24/h4-15,29-30H,1-3H3/b24-14-
InChIKeyJNLHADQVZSSJRN-OYKKKHCWSA-N
MW441.48 g/mol
LogP5.66
Rot. Bonds4

About (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69003007) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69003007
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCC(C)Oc1ccc(-c2c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c3ccccc3n2C)cc1
InChIInChI=1S/C27H23NO5/c1-15(2)32-18-10-8-16(9-11-18)26-20(19-6-4-5-7-21(19)28(26)3)14-24-27(31)25-22(30)12-17(29)13-23(25)33-24/h4-15,29-30H,1-3H3/b24-14-
InChIKeyJNLHADQVZSSJRN-OYKKKHCWSA-N
XLogP5.66
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.66
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-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69003007) is (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one is CC(C)Oc1ccc(-c2c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c3ccccc3n2C)cc1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is JNLHADQVZSSJRN-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23NO5/c1-15(2)32-18-10-8-16(9-11-18)26-20(19-6-4-5-7-21(19)28(26)3)14-24-27(31)25-22(30)12-17(29)13-23(25)33-24/h4-15,29-30H,1-3H3/b24-14-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 441.48 g/mol, XLogP of 5.66, 4 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-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69003007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).