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

C21H12Cl2N2O3 — CID 54199648

IUPAC3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccncc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H12Cl2N2O3/c22-16-8-11(9-17(23)20(16)27)7-15-14-10-13(1-2-18(14)25-21(15)28)19(26)12-3-5-24-6-4-12/h1-10,27H,(H,25,28)
InChIKeyPOIAKNFJAZHSER-UHFFFAOYSA-N
MW411.24 g/mol
LogP4.82
Rot. Bonds3

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

3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one (PubChem CID 54199648) 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-4-carbonyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one
PubChem CID54199648
Molecular FormulaC21H12Cl2N2O3
Molecular Weight411.24 g/mol
Exact Mass410.02
IUPAC Name3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccncc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H12Cl2N2O3/c22-16-8-11(9-17(23)20(16)27)7-15-14-10-13(1-2-18(14)25-21(15)28)19(26)12-3-5-24-6-4-12/h1-10,27H,(H,25,28)
InChIKeyPOIAKNFJAZHSER-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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Related Compounds

5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 54393078
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
CID 54458166
(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889831
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one
CID 54009216
(3E)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
(3Z)-5-benzoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 70195685
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one
CID 57117424

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one (CID 54199648) is 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one is O=C1Nc2ccc(C(=O)c3ccncc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one?
The InChIKey is POIAKNFJAZHSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3/c22-16-8-11(9-17(23)20(16)27)7-15-14-10-13(1-2-18(14)25-21(15)28)19(26)12-3-5-24-6-4-12/h1-10,27H,(H,25,28).
What are the key properties of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one?
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-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-4-carbonyl)-1H-indol-2-one is sourced from PubChem (CID 54199648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).