(3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one

C26H20ClFN2O2 — CID 16737377

IUPAC(3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(Cl)n(Cc3ccccc3)c2cc1C
InChIInChI=1S/C26H20ClFN2O2/c1-15-10-23-19(13-24(15)32-2)20(25(27)30(23)14-16-6-4-3-5-7-16)12-21-18-11-17(28)8-9-22(18)29-26(21)31/h3-13H,14H2,1-2H3,(H,29,31)/b21-12+
InChIKeyGGHWWBPESSSSBK-CIAFOILYSA-N
MW446.91 g/mol
LogP6.29
Rot. Bonds4

About (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 16737377) has the molecular formula C26H20ClFN2O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one
PubChem CID16737377
Molecular FormulaC26H20ClFN2O2
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC Name(3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(Cl)n(Cc3ccccc3)c2cc1C
InChIInChI=1S/C26H20ClFN2O2/c1-15-10-23-19(13-24(15)32-2)20(25(27)30(23)14-16-6-4-3-5-7-16)12-21-18-11-17(28)8-9-22(18)29-26(21)31/h3-13H,14H2,1-2H3,(H,29,31)/b21-12+
InChIKeyGGHWWBPESSSSBK-CIAFOILYSA-N
XLogP6.29
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one (CID 16737377) is (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one is COc1cc2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(Cl)n(Cc3ccccc3)c2cc1C.
What is the InChIKey of (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is GGHWWBPESSSSBK-CIAFOILYSA-N. The full InChI is InChI=1S/C26H20ClFN2O2/c1-15-10-23-19(13-24(15)32-2)20(25(27)30(23)14-16-6-4-3-5-7-16)12-21-18-11-17(28)8-9-22(18)29-26(21)31/h3-13H,14H2,1-2H3,(H,29,31)/b21-12+.
What are the key properties of (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 446.91 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-benzyl-2-chloro-5-methoxy-6-methylindol-3-yl)methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 16737377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).