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

C17H10Cl3NO3 — CID 87889831

IUPAC(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C17H10Cl3NO3/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-
InChIKeyFMFVFFIKLATEES-JYOAFUTRSA-N
MW382.63 g/mol
LogP4.61
Rot. Bonds3

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

(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 87889831) has the molecular formula C17H10Cl3NO3 and a molecular weight of 382.63 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID87889831
Molecular FormulaC17H10Cl3NO3
Molecular Weight382.63 g/mol
Exact Mass380.97
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C17H10Cl3NO3/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-
InChIKeyFMFVFFIKLATEES-JYOAFUTRSA-N
XLogP4.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 87889831) is (3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is FMFVFFIKLATEES-JYOAFUTRSA-N. The full InChI is InChI=1S/C17H10Cl3NO3/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-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 382.63 g/mol, XLogP of 4.61, 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-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 87889831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).