1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

C22H14F3NO3 — CID 45281794

IUPAC1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeySPBGRXOPAXZSER-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.98
Rot. Bonds4

About 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 45281794) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID45281794
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Name1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeySPBGRXOPAXZSER-UHFFFAOYSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2,3-dione
CID 42633508
1-(2-Phenoxyethyl)-5-(trifluoromethoxy)indoline-2,3-dione
CID 57525860
5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
CID 2732752
1-(4-Phenoxybenzyl)-5-(trifluoromethoxy)indoline-2,3-dione
CID 44602489
5-Benzyloxyisatin
CID 16792980
1-[[4-(3-Thiophenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 45281797
8-Methoxy-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
CID 1603092
8-(Trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione
CID 479332
1-[(4-Methoxyphenyl)methyl]-5-phenylindole-2,3-dione
CID 139255412
5-(2-Methoxyphenyl)-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
CID 141372227
5-(3-Methoxyphenyl)-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
CID 141372228
1-[(3,5-Dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 45281794) is 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is SPBGRXOPAXZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2.
What are the key properties of 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 397.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 45281794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).