2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one

C22H19ClFNO — CID 5246684

IUPAC2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one
SMILESCC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C22H19ClFNO/c1-22(2)12-20-18(21(26)13-22)11-19(14-3-5-15(23)6-4-14)25(20)17-9-7-16(24)8-10-17/h3-11H,12-13H2,1-2H3
InChIKeyMMNIKAZEYYFWHG-UHFFFAOYSA-N
MW367.85 g/mol
LogP6.09
Rot. Bonds2

About 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one

2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one (PubChem CID 5246684) has the molecular formula C22H19ClFNO and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one
PubChem CID5246684
Molecular FormulaC22H19ClFNO
Molecular Weight367.85 g/mol
Exact Mass367.11
IUPAC Name2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one
SMILESCC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C22H19ClFNO/c1-22(2)12-20-18(21(26)13-22)11-19(14-3-5-15(23)6-4-14)25(20)17-9-7-16(24)8-10-17/h3-11H,12-13H2,1-2H3
InChIKeyMMNIKAZEYYFWHG-UHFFFAOYSA-N
XLogP6.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.85
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one (CID 5246684) is 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one is CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
The InChIKey is MMNIKAZEYYFWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO/c1-22(2)12-20-18(21(26)13-22)11-19(14-3-5-15(23)6-4-14)25(20)17-9-7-16(24)8-10-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one has a molecular weight of 367.85 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 5246684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).