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

C21H20Cl2N2O3 — CID 54009216

IUPAC3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one
SMILESCCN(CC)CC(=O)c1ccc2c(c1)C(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N2
InChIInChI=1S/C21H20Cl2N2O3/c1-3-25(4-2)11-19(26)13-5-6-18-14(10-13)15(21(28)24-18)7-12-8-16(22)20(27)17(23)9-12/h5-10,27H,3-4,11H2,1-2H3,(H,24,28)
InChIKeyKRCKLHAJVXZXCJ-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.72
Rot. Bonds6

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

3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one (PubChem CID 54009216) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one
PubChem CID54009216
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one
SMILESCCN(CC)CC(=O)c1ccc2c(c1)C(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N2
InChIInChI=1S/C21H20Cl2N2O3/c1-3-25(4-2)11-19(26)13-5-6-18-14(10-13)15(21(28)24-18)7-12-8-16(22)20(27)17(23)9-12/h5-10,27H,3-4,11H2,1-2H3,(H,24,28)
InChIKeyKRCKLHAJVXZXCJ-UHFFFAOYSA-N
XLogP4.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.72
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

(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889831
5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 54393078
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one
CID 54199648
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
CID 54458166
(3E)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
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-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 69304942
(3E)-3-[(3-fluorophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 112979206

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one (CID 54009216) is 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one is CCN(CC)CC(=O)c1ccc2c(c1)C(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N2.
What is the InChIKey of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one?
The InChIKey is KRCKLHAJVXZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-3-25(4-2)11-19(26)13-5-6-18-14(10-13)15(21(28)24-18)7-12-8-16(22)20(27)17(23)9-12/h5-10,27H,3-4,11H2,1-2H3,(H,24,28).
What are the key properties of 3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one?
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one has a molecular weight of 419.31 g/mol, XLogP of 4.72, 6 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-[2-(diethylamino)acetyl]-1H-indol-2-one is sourced from PubChem (CID 54009216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).