(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one

C18H13FINO3 — CID 68676430

IUPAC(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one
SMILESCO/C(=C1/C(=O)N(C(C)=O)c2cc(F)ccc21)c1ccc(I)cc1
InChIInChI=1S/C18H13FINO3/c1-10(22)21-15-9-12(19)5-8-14(15)16(18(21)23)17(24-2)11-3-6-13(20)7-4-11/h3-9H,1-2H3/b17-16+
InChIKeySCUHKSXHXWORGG-WUKNDPDISA-N
MW437.21 g/mol
LogP3.84
Rot. Bonds2

About (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one

(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one (PubChem CID 68676430) has the molecular formula C18H13FINO3 and a molecular weight of 437.21 g/mol. Its IUPAC name is (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one
PubChem CID68676430
Molecular FormulaC18H13FINO3
Molecular Weight437.21 g/mol
Exact Mass436.99
IUPAC Name(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one
SMILESCO/C(=C1/C(=O)N(C(C)=O)c2cc(F)ccc21)c1ccc(I)cc1
InChIInChI=1S/C18H13FINO3/c1-10(22)21-15-9-12(19)5-8-14(15)16(18(21)23)17(24-2)11-3-6-13(20)7-4-11/h3-9H,1-2H3/b17-16+
InChIKeySCUHKSXHXWORGG-WUKNDPDISA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-[(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]ethyl]carbamate
CID 68677321
N-[[3-[(E)-(1-acetyl-6-fluoro-2-oxoindol-3-ylidene)-methoxymethyl]phenyl]methyl]acetamide
CID 68678315
methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
CID 122673262
(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one
CID 21084618
methyl (3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209622
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
CID 139915806
N-(4-fluoro-2-methylphenyl)-4-iodobenzamide
CID 7980558
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
N-(4-fluoro-2-iodophenyl)-4-iodobenzamide
CID 79767050
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
N-(2-cyano-4-fluorophenyl)-4-iodobenzamide
CID 79952957

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one?
The IUPAC name of (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one (CID 68676430) is (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one.
What is the SMILES notation for (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one?
The canonical SMILES for (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one is CO/C(=C1/C(=O)N(C(C)=O)c2cc(F)ccc21)c1ccc(I)cc1.
What is the InChIKey of (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one?
The InChIKey is SCUHKSXHXWORGG-WUKNDPDISA-N. The full InChI is InChI=1S/C18H13FINO3/c1-10(22)21-15-9-12(19)5-8-14(15)16(18(21)23)17(24-2)11-3-6-13(20)7-4-11/h3-9H,1-2H3/b17-16+.
What are the key properties of (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one?
(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one has a molecular weight of 437.21 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one is sourced from PubChem (CID 68676430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).