(3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one

C21H19ClN2O3 — CID 16738491

IUPAC(3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4cc(C)c(O)cc43)c(Cl)n(C)c2cc1C
InChIInChI=1S/C21H19ClN2O3/c1-10-5-16-12(8-18(10)25)15(21(26)23-16)7-14-13-9-19(27-4)11(2)6-17(13)24(3)20(14)22/h5-9,25H,1-4H3,(H,23,26)/b15-7+
InChIKeyIJLJGESJNSOCON-VIZOYTHASA-N
MW382.85 g/mol
LogP4.66
Rot. Bonds2

About (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one

(3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one (PubChem CID 16738491) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one
PubChem CID16738491
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4cc(C)c(O)cc43)c(Cl)n(C)c2cc1C
InChIInChI=1S/C21H19ClN2O3/c1-10-5-16-12(8-18(10)25)15(21(26)23-16)7-14-13-9-19(27-4)11(2)6-17(13)24(3)20(14)22/h5-9,25H,1-4H3,(H,23,26)/b15-7+
InChIKeyIJLJGESJNSOCON-VIZOYTHASA-N
XLogP4.66
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one (CID 16738491) is (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one is COc1cc2c(/C=C3/C(=O)Nc4cc(C)c(O)cc43)c(Cl)n(C)c2cc1C.
What is the InChIKey of (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one?
The InChIKey is IJLJGESJNSOCON-VIZOYTHASA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-10-5-16-12(8-18(10)25)15(21(26)23-16)7-14-13-9-19(27-4)11(2)6-17(13)24(3)20(14)22/h5-9,25H,1-4H3,(H,23,26)/b15-7+.
What are the key properties of (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one?
(3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one has a molecular weight of 382.85 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-5-methoxy-1,6-dimethylindol-3-yl)methylidene]-5-hydroxy-6-methyl-1H-indol-2-one is sourced from PubChem (CID 16738491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).