2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol

C33H25F4N3O2 — CID 68813347

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol (PubChem CID 68813347) has the molecular formula C33H25F4N3O2 and a molecular weight of 571.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol
• PubChem CID: 68813347
• Molecular Formula: C33H25F4N3O2
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol
• SMILES: C=C(Cc1ccc(OC)cc1)c1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C33H25F4N3O2/c1-20(15-21-3-11-27(42-2)12-4-21)22-5-13-28-29(19-38-30(28)17-22)32(41,33(35,36)37)24-6-14-31-23(16-24)18-39-40(31)26-9-7-25(34)8-10-26/h3-14,16-19,38,41H,1,15H2,2H3
• InChIKey: LTBKBZUBHSSPJF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 63.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol (CID 68813347) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol is C=C(Cc1ccc(OC)cc1)c1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c2c1.

What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol?

The InChIKey is LTBKBZUBHSSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F4N3O2/c1-20(15-21-3-11-27(42-2)12-4-21)22-5-13-28-29(19-38-30(28)17-22)32(41,33(35,36)37)24-6-14-31-23(16-24)18-39-40(31)26-9-7-25(34)8-10-26/h3-14,16-19,38,41H,1,15H2,2H3.

What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol?

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol has a molecular weight of 571.57 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[6-[3-(4-methoxyphenyl)prop-1-en-2-yl]-1H-indol-3-yl]ethanol is sourced from PubChem (CID 68813347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).