(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

C19H14ClNO4 — CID 68999723

IUPAC(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCc1c(/C=C2/Oc3cc(O)cc(O)c3C2=O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C19H14ClNO4/c1-9-12(13-5-10(20)3-4-14(13)21(9)2)8-17-19(24)18-15(23)6-11(22)7-16(18)25-17/h3-8,22-23H,1-2H3/b17-8+
InChIKeyAXYZCLZMLUQRSM-CAOOACKPSA-N
MW355.78 g/mol
LogP4.17
Rot. Bonds1

About (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (PubChem CID 68999723) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID68999723
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCc1c(/C=C2/Oc3cc(O)cc(O)c3C2=O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C19H14ClNO4/c1-9-12(13-5-10(20)3-4-14(13)21(9)2)8-17-19(24)18-15(23)6-11(22)7-16(18)25-17/h3-8,22-23H,1-2H3/b17-8+
InChIKeyAXYZCLZMLUQRSM-CAOOACKPSA-N
XLogP4.17
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.17
H-Bond Donors ≤ 52
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 (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (CID 68999723) is (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is Cc1c(/C=C2/Oc3cc(O)cc(O)c3C2=O)c2cc(Cl)ccc2n1C.
What is the InChIKey of (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The InChIKey is AXYZCLZMLUQRSM-CAOOACKPSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-9-12(13-5-10(20)3-4-14(13)21(9)2)8-17-19(24)18-15(23)6-11(22)7-16(18)25-17/h3-8,22-23H,1-2H3/b17-8+.
What are the key properties of (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one has a molecular weight of 355.78 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 68999723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).