(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one

C17H10ClI2NO3 — CID 87889964

IUPAC(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(I)c(O)c(I)c1
InChIInChI=1S/C17H10ClI2NO3/c18-7-15(22)9-1-2-14-10(6-9)11(17(24)21-14)3-8-4-12(19)16(23)13(20)5-8/h1-6,23H,7H2,(H,21,24)/b11-3-
InChIKeyYLKUSLRCAHDGNO-JYOAFUTRSA-N
MW565.53 g/mol
LogP4.52
Rot. Bonds3

About (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one

(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one (PubChem CID 87889964) has the molecular formula C17H10ClI2NO3 and a molecular weight of 565.53 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
PubChem CID87889964
Molecular FormulaC17H10ClI2NO3
Molecular Weight565.53 g/mol
Exact Mass564.84
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(I)c(O)c(I)c1
InChIInChI=1S/C17H10ClI2NO3/c18-7-15(22)9-1-2-14-10(6-9)11(17(24)21-14)3-8-4-12(19)16(23)13(20)5-8/h1-6,23H,7H2,(H,21,24)/b11-3-
InChIKeyYLKUSLRCAHDGNO-JYOAFUTRSA-N
XLogP4.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one (CID 87889964) is (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(I)c(O)c(I)c1.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one?
The InChIKey is YLKUSLRCAHDGNO-JYOAFUTRSA-N. The full InChI is InChI=1S/C17H10ClI2NO3/c18-7-15(22)9-1-2-14-10(6-9)11(17(24)21-14)3-8-4-12(19)16(23)13(20)5-8/h1-6,23H,7H2,(H,21,24)/b11-3-.
What are the key properties of (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one?
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one has a molecular weight of 565.53 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 87889964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).