(2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one

C23H16FNO2 — CID 171358197

IUPAC(2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2cccc(-c3ccc(F)cc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C23H16FNO2/c1-15(26)25-21-8-3-2-7-20(21)23(27)22(25)14-16-5-4-6-18(13-16)17-9-11-19(24)12-10-17/h2-14H,1H3/b22-14+
InChIKeyZPADMXVIDULZAA-HYARGMPZSA-N
MW357.38 g/mol
LogP5.08
Rot. Bonds2

About (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one

(2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one (PubChem CID 171358197) has the molecular formula C23H16FNO2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one
PubChem CID171358197
Molecular FormulaC23H16FNO2
Molecular Weight357.38 g/mol
Exact Mass357.12
IUPAC Name(2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2cccc(-c3ccc(F)cc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C23H16FNO2/c1-15(26)25-21-8-3-2-7-20(21)23(27)22(25)14-16-5-4-6-18(13-16)17-9-11-19(24)12-10-17/h2-14H,1H3/b22-14+
InChIKeyZPADMXVIDULZAA-HYARGMPZSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.08
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 (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one (CID 171358197) is (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one is CC(=O)N1/C(=C/c2cccc(-c3ccc(F)cc3)c2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one?
The InChIKey is ZPADMXVIDULZAA-HYARGMPZSA-N. The full InChI is InChI=1S/C23H16FNO2/c1-15(26)25-21-8-3-2-7-20(21)23(27)22(25)14-16-5-4-6-18(13-16)17-9-11-19(24)12-10-17/h2-14H,1H3/b22-14+.
What are the key properties of (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one?
(2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one has a molecular weight of 357.38 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-[[3-(4-fluorophenyl)phenyl]methylidene]indol-3-one is sourced from PubChem (CID 171358197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).