(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one

C22H15ClFNO — CID 177422444

IUPAC(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
SMILESO=C1/C(=C(/Cl)c2ccccc2)c2cc(F)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H15ClFNO/c23-21(16-9-5-2-6-10-16)20-18-13-17(24)11-12-19(18)25(22(20)26)14-15-7-3-1-4-8-15/h1-13H,14H2/b21-20+
InChIKeyHIVGRZBQZJRMDK-QZQOTICOSA-N
MW363.82 g/mol
LogP5.48
Rot. Bonds3

About (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one

(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one (PubChem CID 177422444) has the molecular formula C22H15ClFNO and a molecular weight of 363.82 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
PubChem CID177422444
Molecular FormulaC22H15ClFNO
Molecular Weight363.82 g/mol
Exact Mass363.08
IUPAC Name(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
SMILESO=C1/C(=C(/Cl)c2ccccc2)c2cc(F)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H15ClFNO/c23-21(16-9-5-2-6-10-16)20-18-13-17(24)11-12-19(18)25(22(20)26)14-15-7-3-1-4-8-15/h1-13H,14H2/b21-20+
InChIKeyHIVGRZBQZJRMDK-QZQOTICOSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.82
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
CID 177491330
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinolin-1-yl]methyl]-N-hydroxybenzamide
CID 162479710
1-[(6-chloro-3-pyridinyl)methyl]-5-fluoroindole-2,3-dione
CID 18071807
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
1,1,1-trifluoro-N-[4-[(3-fluoro-8-oxo-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261194
5-amino-1-benzylindole-2,3-dione
CID 53306407
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one (CID 177422444) is (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one is O=C1/C(=C(/Cl)c2ccccc2)c2cc(F)ccc2N1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one?
The InChIKey is HIVGRZBQZJRMDK-QZQOTICOSA-N. The full InChI is InChI=1S/C22H15ClFNO/c23-21(16-9-5-2-6-10-16)20-18-13-17(24)11-12-19(18)25(22(20)26)14-15-7-3-1-4-8-15/h1-13H,14H2/b21-20+.
What are the key properties of (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one?
(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one has a molecular weight of 363.82 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one is sourced from PubChem (CID 177422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).