(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one

C21H20FNO2 — CID 139227637

IUPAC(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one
SMILESCCCCN1C(=O)/C(=C/C(=O)c2ccc(C)cc2)c2cc(F)ccc21
InChIInChI=1S/C21H20FNO2/c1-3-4-11-23-19-10-9-16(22)12-17(19)18(21(23)25)13-20(24)15-7-5-14(2)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3/b18-13+
InChIKeyYJEHAWMGDYYFQZ-QGOAFFKASA-N
MW337.39 g/mol
LogP4.55
Rot. Bonds5

About (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one

(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one (PubChem CID 139227637) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one
PubChem CID139227637
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one
SMILESCCCCN1C(=O)/C(=C/C(=O)c2ccc(C)cc2)c2cc(F)ccc21
InChIInChI=1S/C21H20FNO2/c1-3-4-11-23-19-10-9-16(22)12-17(19)18(21(23)25)13-20(24)15-7-5-14(2)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3/b18-13+
InChIKeyYJEHAWMGDYYFQZ-QGOAFFKASA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.55
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)-5-fluoro-1-methyl-3-phenacylideneindol-2-one
CID 71551129
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 54585136
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 77141421
2-butyl-5-fluoroisoindole-1,3-dione;piperidine-2,6-dione
CID 167513160
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69324003
2-butyl-5-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)isoindole-1,3-dione
CID 112762075
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188065
2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188067

Frequently Asked Questions

What is the IUPAC name of (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one?
The IUPAC name of (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one (CID 139227637) is (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one.
What is the SMILES notation for (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one?
The canonical SMILES for (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one is CCCCN1C(=O)/C(=C/C(=O)c2ccc(C)cc2)c2cc(F)ccc21.
What is the InChIKey of (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one?
The InChIKey is YJEHAWMGDYYFQZ-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20FNO2/c1-3-4-11-23-19-10-9-16(22)12-17(19)18(21(23)25)13-20(24)15-7-5-14(2)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3/b18-13+.
What are the key properties of (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one?
(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one has a molecular weight of 337.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one is sourced from PubChem (CID 139227637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).