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

C24H16F3NO3 — CID 171345041

IUPAC(2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H16F3NO3/c1-15(29)28-21-5-3-2-4-20(21)23(30)22(28)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)31-24(25,26)27/h2-14H,1H3/b22-14+
InChIKeyIJEDTZGWGMDGAT-HYARGMPZSA-N
MW423.39 g/mol
LogP5.84
Rot. Bonds3

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

(2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one (PubChem CID 171345041) has the molecular formula C24H16F3NO3 and a molecular weight of 423.39 g/mol. Its IUPAC name is (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one
PubChem CID171345041
Molecular FormulaC24H16F3NO3
Molecular Weight423.39 g/mol
Exact Mass423.11
IUPAC Name(2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H16F3NO3/c1-15(29)28-21-5-3-2-4-20(21)23(30)22(28)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)31-24(25,26)27/h2-14H,1H3/b22-14+
InChIKeyIJEDTZGWGMDGAT-HYARGMPZSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one (CID 171345041) is (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one is CC(=O)N1/C(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one?
The InChIKey is IJEDTZGWGMDGAT-HYARGMPZSA-N. The full InChI is InChI=1S/C24H16F3NO3/c1-15(29)28-21-5-3-2-4-20(21)23(30)22(28)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)31-24(25,26)27/h2-14H,1H3/b22-14+.
What are the key properties of (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one?
(2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one has a molecular weight of 423.39 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylidene]indol-3-one is sourced from PubChem (CID 171345041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).