1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one

C23H17F3INO — CID 138984763

IUPAC1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2C1(CI)c1ccccc1
InChIInChI=1S/C23H17F3INO/c24-23(25,26)18-11-12-20-19(13-18)22(15-27,17-9-5-2-6-10-17)21(29)28(20)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyYLGNCXWSBNBVDJ-UHFFFAOYSA-N
MW507.29 g/mol
LogP5.97
Rot. Bonds4

About 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one

1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one (PubChem CID 138984763) has the molecular formula C23H17F3INO and a molecular weight of 507.29 g/mol. Its IUPAC name is 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one
PubChem CID138984763
Molecular FormulaC23H17F3INO
Molecular Weight507.29 g/mol
Exact Mass507.03
IUPAC Name1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2C1(CI)c1ccccc1
InChIInChI=1S/C23H17F3INO/c24-23(25,26)18-11-12-20-19(13-18)22(15-27,17-9-5-2-6-10-17)21(29)28(20)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyYLGNCXWSBNBVDJ-UHFFFAOYSA-N
XLogP5.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.29
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
CID 66575500
1-benzyl-6-(trifluoromethyl)indole-2,3-dione
CID 141454622
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 17138691
(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one
CID 154713001
(3S)-1-benzyl-6-chloro-3-hydroxy-3-[(3R)-1-methyl-2-oxo-5-(trifluoromethyl)-3H-indol-3-yl]indol-2-one
CID 102346099
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 139255434
1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione
CID 22149443
3-phenyl-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3733061
3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
CID 164667931
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 140645188
1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one
CID 12000846

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one (CID 138984763) is 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one is O=C1N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2C1(CI)c1ccccc1.
What is the InChIKey of 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one?
The InChIKey is YLGNCXWSBNBVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3INO/c24-23(25,26)18-11-12-20-19(13-18)22(15-27,17-9-5-2-6-10-17)21(29)28(20)14-16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one?
1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one has a molecular weight of 507.29 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 138984763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).