3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate

C22H13F3N3O4S- — CID 154440030

IUPAC3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(-c2ccc3[nH]nc(-c4cc5ccccc5[nH]4)c3c2)c1OC(F)(F)F
InChIInChI=1S/C22H14F3N3O4S/c23-22(24,25)32-21-14(5-3-7-19(21)33(29,30)31)12-8-9-17-15(10-12)20(28-27-17)18-11-13-4-1-2-6-16(13)26-18/h1-11,26H,(H,27,28)(H,29,30,31)/p-1
InChIKeyOEFWTSYBEOUHPN-UHFFFAOYSA-M
MW472.42 g/mol
LogP5.18
Rot. Bonds4

About 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate

3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate (PubChem CID 154440030) has the molecular formula C22H13F3N3O4S- and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate
PubChem CID154440030
Molecular FormulaC22H13F3N3O4S-
Molecular Weight472.42 g/mol
Exact Mass472.06
IUPAC Name3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(-c2ccc3[nH]nc(-c4cc5ccccc5[nH]4)c3c2)c1OC(F)(F)F
InChIInChI=1S/C22H14F3N3O4S/c23-22(24,25)32-21-14(5-3-7-19(21)33(29,30)31)12-8-9-17-15(10-12)20(28-27-17)18-11-13-4-1-2-6-16(13)26-18/h1-11,26H,(H,27,28)(H,29,30,31)/p-1
InChIKeyOEFWTSYBEOUHPN-UHFFFAOYSA-M
XLogP5.18
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate 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 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate (CID 154440030) is 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate is O=S(=O)([O-])c1cccc(-c2ccc3[nH]nc(-c4cc5ccccc5[nH]4)c3c2)c1OC(F)(F)F.
What is the InChIKey of 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is OEFWTSYBEOUHPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14F3N3O4S/c23-22(24,25)32-21-14(5-3-7-19(21)33(29,30)31)12-8-9-17-15(10-12)20(28-27-17)18-11-13-4-1-2-6-16(13)26-18/h1-11,26H,(H,27,28)(H,29,30,31)/p-1.
What are the key properties of 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate?
3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 472.42 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 154440030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).