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

C20H12F3NO3S — CID 45281797

IUPAC1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(-c3ccsc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H12F3NO3S/c21-20(22,23)27-15-5-6-17-16(9-15)18(25)19(26)24(17)10-12-1-3-13(4-2-12)14-7-8-28-11-14/h1-9,11H,10H2
InChIKeyRSEUVMGVNMLOCQ-UHFFFAOYSA-N
MW403.38 g/mol
LogP5.04
Rot. Bonds4

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

1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 45281797) has the molecular formula C20H12F3NO3S and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID45281797
Molecular FormulaC20H12F3NO3S
Molecular Weight403.38 g/mol
Exact Mass403.05
IUPAC Name1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(-c3ccsc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H12F3NO3S/c21-20(22,23)27-15-5-6-17-16(9-15)18(25)19(26)24(17)10-12-1-3-13(4-2-12)14-7-8-28-11-14/h1-9,11H,10H2
InChIKeyRSEUVMGVNMLOCQ-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 45281797) is 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is O=C1C(=O)N(Cc2ccc(-c3ccsc3)cc2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is RSEUVMGVNMLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3S/c21-20(22,23)27-15-5-6-17-16(9-15)18(25)19(26)24(17)10-12-1-3-13(4-2-12)14-7-8-28-11-14/h1-9,11H,10H2.
What are the key properties of 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 403.38 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-thiophen-3-ylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 45281797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).