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

C19H14ClFN2O2 — CID 16735296

IUPAC(3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(Cl)[nH]c2cc1C
InChIInChI=1S/C19H14ClFN2O2/c1-9-5-16-12(8-17(9)25-2)13(18(20)22-16)7-14-11-6-10(21)3-4-15(11)23-19(14)24/h3-8,22H,1-2H3,(H,23,24)/b14-7+
InChIKeyRHVYKQQCYVAQEM-VGOFMYFVSA-N
MW356.78 g/mol
LogP4.77
Rot. Bonds2

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

(3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 16735296) has the molecular formula C19H14ClFN2O2 and a molecular weight of 356.78 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one
PubChem CID16735296
Molecular FormulaC19H14ClFN2O2
Molecular Weight356.78 g/mol
Exact Mass356.07
IUPAC Name(3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(Cl)[nH]c2cc1C
InChIInChI=1S/C19H14ClFN2O2/c1-9-5-16-12(8-17(9)25-2)13(18(20)22-16)7-14-11-6-10(21)3-4-15(11)23-19(14)24/h3-8,22H,1-2H3,(H,23,24)/b14-7+
InChIKeyRHVYKQQCYVAQEM-VGOFMYFVSA-N
XLogP4.77
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', '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-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one (CID 16735296) is (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one is COc1cc2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(Cl)[nH]c2cc1C.
What is the InChIKey of (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is RHVYKQQCYVAQEM-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H14ClFN2O2/c1-9-5-16-12(8-17(9)25-2)13(18(20)22-16)7-14-11-6-10(21)3-4-15(11)23-19(14)24/h3-8,22H,1-2H3,(H,23,24)/b14-7+.
What are the key properties of (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 356.78 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-5-methoxy-6-methyl-1H-indol-3-yl)methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 16735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).