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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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).