(3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one

C25H19ClN2O2 — CID 90670849

IUPAC(3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one
SMILESO=C1Nc2ccc(O)cc2/C1=C\c1c(Cl)n(CCc2ccccc2)c2ccccc12
InChIInChI=1S/C25H19ClN2O2/c26-24-20(15-21-19-14-17(29)10-11-22(19)27-25(21)30)18-8-4-5-9-23(18)28(24)13-12-16-6-2-1-3-7-16/h1-11,14-15,29H,12-13H2,(H,27,30)/b21-15+
InChIKeyIIHYOAFCYIHQBF-RCCKNPSSSA-N
MW414.89 g/mol
LogP5.74
Rot. Bonds4

About (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one

(3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one (PubChem CID 90670849) has the molecular formula C25H19ClN2O2 and a molecular weight of 414.89 g/mol. Its IUPAC name is (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one
PubChem CID90670849
Molecular FormulaC25H19ClN2O2
Molecular Weight414.89 g/mol
Exact Mass414.11
IUPAC Name(3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one
SMILESO=C1Nc2ccc(O)cc2/C1=C\c1c(Cl)n(CCc2ccccc2)c2ccccc12
InChIInChI=1S/C25H19ClN2O2/c26-24-20(15-21-19-14-17(29)10-11-22(19)27-25(21)30)18-8-4-5-9-23(18)28(24)13-12-16-6-2-1-3-7-16/h1-11,14-15,29H,12-13H2,(H,27,30)/b21-15+
InChIKeyIIHYOAFCYIHQBF-RCCKNPSSSA-N
XLogP5.74
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one (CID 90670849) is (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one is O=C1Nc2ccc(O)cc2/C1=C\c1c(Cl)n(CCc2ccccc2)c2ccccc12.
What is the InChIKey of (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one?
The InChIKey is IIHYOAFCYIHQBF-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H19ClN2O2/c26-24-20(15-21-19-14-17(29)10-11-22(19)27-25(21)30)18-8-4-5-9-23(18)28(24)13-12-16-6-2-1-3-7-16/h1-11,14-15,29H,12-13H2,(H,27,30)/b21-15+.
What are the key properties of (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one?
(3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one has a molecular weight of 414.89 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-chloro-1-(2-phenylethyl)indol-3-yl]methylidene]-5-hydroxy-1H-indol-2-one is sourced from PubChem (CID 90670849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).