(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one

C20H17ClFNO2 — CID 139227639

IUPAC(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one
SMILESCCCCN1C(=O)/C(=C/C(=O)c2ccc(Cl)cc2)c2cc(F)ccc21
InChIInChI=1S/C20H17ClFNO2/c1-2-3-10-23-18-9-8-15(22)11-16(18)17(20(23)25)12-19(24)13-4-6-14(21)7-5-13/h4-9,11-12H,2-3,10H2,1H3/b17-12+
InChIKeyZQDKKXFGFKECKM-SFQUDFHCSA-N
MW357.81 g/mol
LogP4.89
Rot. Bonds5

About (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one

(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one (PubChem CID 139227639) has the molecular formula C20H17ClFNO2 and a molecular weight of 357.81 g/mol. Its IUPAC name is (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one.

Molecular Properties

Compound Name(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one
PubChem CID139227639
Molecular FormulaC20H17ClFNO2
Molecular Weight357.81 g/mol
Exact Mass357.09
IUPAC Name(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one
SMILESCCCCN1C(=O)/C(=C/C(=O)c2ccc(Cl)cc2)c2cc(F)ccc21
InChIInChI=1S/C20H17ClFNO2/c1-2-3-10-23-18-9-8-15(22)11-16(18)17(20(23)25)12-19(24)13-4-6-14(21)7-5-13/h4-9,11-12H,2-3,10H2,1H3/b17-12+
InChIKeyZQDKKXFGFKECKM-SFQUDFHCSA-N
XLogP4.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one?
The IUPAC name of (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one (CID 139227639) is (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one.
What is the SMILES notation for (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one?
The canonical SMILES for (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one is CCCCN1C(=O)/C(=C/C(=O)c2ccc(Cl)cc2)c2cc(F)ccc21.
What is the InChIKey of (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one?
The InChIKey is ZQDKKXFGFKECKM-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17ClFNO2/c1-2-3-10-23-18-9-8-15(22)11-16(18)17(20(23)25)12-19(24)13-4-6-14(21)7-5-13/h4-9,11-12H,2-3,10H2,1H3/b17-12+.
What are the key properties of (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one?
(3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one has a molecular weight of 357.81 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-butyl-3-[2-(4-chlorophenyl)-2-oxoethylidene]-5-fluoroindol-2-one is sourced from PubChem (CID 139227639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).