(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one

C17H12FNO2 — CID 71551129

IUPAC(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one
SMILESCN1C(=O)/C(=C/C(=O)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C17H12FNO2/c1-19-15-8-7-12(18)9-13(15)14(17(19)21)10-16(20)11-5-3-2-4-6-11/h2-10H,1H3/b14-10+
InChIKeyNJQJTEGLLOTKPG-GXDHUFHOSA-N
MW281.29 g/mol
LogP3.07
Rot. Bonds2

About (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one

(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one (PubChem CID 71551129) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one
PubChem CID71551129
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one
SMILESCN1C(=O)/C(=C/C(=O)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C17H12FNO2/c1-19-15-8-7-12(18)9-13(15)14(17(19)21)10-16(20)11-5-3-2-4-6-11/h2-10H,1H3/b14-10+
InChIKeyNJQJTEGLLOTKPG-GXDHUFHOSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one
CID 139227637
2-(10-methylacridin-9-ylidene)-1-phenylethanone
CID 3797236
2-(1-methyl-2-oxoindol-3-ylidene)acetyl chloride
CID 164576931
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 162787318
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
(Z)-3-amino-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
CID 102206205
3-ethylidene-1-methylindol-2-one
CID 85157103
N-[4-[(2E)-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)acetyl]phenyl]benzenesulfonamide
CID 171390327
(2Z)-2-(2-fluorofluoren-9-ylidene)acetic acid
CID 82578717
(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
CID 139193133
6-fluoro-2-hydroxy-1-methyl-2H-3,1-benzoxazin-4-one
CID 171429000

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one?
The IUPAC name of (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one (CID 71551129) is (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one.
What is the SMILES notation for (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one?
The canonical SMILES for (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one is CN1C(=O)/C(=C/C(=O)c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one?
The InChIKey is NJQJTEGLLOTKPG-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-19-15-8-7-12(18)9-13(15)14(17(19)21)10-16(20)11-5-3-2-4-6-11/h2-10H,1H3/b14-10+.
What are the key properties of (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one?
(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one has a molecular weight of 281.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one is sourced from PubChem (CID 71551129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).