(3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

C21H23NO2 — CID 10426229

IUPAC(3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
SMILESCC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIInChI=1S/C21H23NO2/c1-12(2)16-9-14(10-17(13(3)4)20(16)23)11-18-15-7-5-6-8-19(15)22-21(18)24/h5-13,23H,1-4H3,(H,22,24)/b18-11-
InChIKeyUGWOQEABVJFWIV-WQRHYEAKSA-N
MW321.42 g/mol
LogP5.13
Rot. Bonds3

About (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

(3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 10426229) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
PubChem CID10426229
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
SMILESCC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIInChI=1S/C21H23NO2/c1-12(2)16-9-14(10-17(13(3)4)20(16)23)11-18-15-7-5-6-8-19(15)22-21(18)24/h5-13,23H,1-4H3,(H,22,24)/b18-11-
InChIKeyUGWOQEABVJFWIV-WQRHYEAKSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (CID 10426229) is (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O.
What is the InChIKey of (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is UGWOQEABVJFWIV-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H23NO2/c1-12(2)16-9-14(10-17(13(3)4)20(16)23)11-18-15-7-5-6-8-19(15)22-21(18)24/h5-13,23H,1-4H3,(H,22,24)/b18-11-.
What are the key properties of (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
(3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 321.42 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 10426229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).