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

C21H12Cl2N2O3 — CID 54458166

IUPAC3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3cccnc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H12Cl2N2O3/c22-16-7-11(8-17(23)20(16)27)6-15-14-9-12(3-4-18(14)25-21(15)28)19(26)13-2-1-5-24-10-13/h1-10,27H,(H,25,28)
InChIKeyWZRDVRNZPQORRK-UHFFFAOYSA-N
MW411.24 g/mol
LogP4.82
Rot. Bonds3

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

3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one (PubChem CID 54458166) has the molecular formula C21H12Cl2N2O3 and a molecular weight of 411.24 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
PubChem CID54458166
Molecular FormulaC21H12Cl2N2O3
Molecular Weight411.24 g/mol
Exact Mass410.02
IUPAC Name3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3cccnc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H12Cl2N2O3/c22-16-7-11(8-17(23)20(16)27)6-15-14-9-12(3-4-18(14)25-21(15)28)19(26)13-2-1-5-24-10-13/h1-10,27H,(H,25,28)
InChIKeyWZRDVRNZPQORRK-UHFFFAOYSA-N
XLogP4.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one (CID 54458166) is 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one is O=C1Nc2ccc(C(=O)c3cccnc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one?
The InChIKey is WZRDVRNZPQORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3/c22-16-7-11(8-17(23)20(16)27)6-15-14-9-12(3-4-18(14)25-21(15)28)19(26)13-2-1-5-24-10-13/h1-10,27H,(H,25,28).
What are the key properties of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one?
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one has a molecular weight of 411.24 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one is sourced from PubChem (CID 54458166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).