2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol

C45H33F6N7O2S — CID 87466762

About 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol

2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol (PubChem CID 87466762) has the molecular formula C45H33F6N7O2S and a molecular weight of 849.86 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol
• PubChem CID: 87466762
• Molecular Formula: C45H33F6N7O2S
• Molecular Weight: 849.86 g/mol
• Exact Mass: 849.23
• IUPAC Name: 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol
• SMILES: Cn1cc(C(O)(c2ccc3c(cnn3-c3ccncc3)c2)C(F)(F)F)c2ccccc21.Cn1cc(C(O)(c2ccc3c(cnn3-c3ccsc3)c2)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C23H17F3N4O.C22H16F3N3OS/c1-29-14-19(18-4-2-3-5-21(18)29)22(31,23(24,25)26)16-6-7-20-15(12-16)13-28-30(20)17-8-10-27-11-9-17;1-27-12-18(17-4-2-3-5-20(17)27)21(29,22(23,24)25)15-6-7-19-14(10-15)11-26-28(19)16-8-9-30-13-16/h2-14,31H,1H3;2-13,29H,1H3
• InChIKey: AZVIPMZRLIOOMB-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.86
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol?

The IUPAC name of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol (CID 87466762) is 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol is Cn1cc(C(O)(c2ccc3c(cnn3-c3ccncc3)c2)C(F)(F)F)c2ccccc21.Cn1cc(C(O)(c2ccc3c(cnn3-c3ccsc3)c2)C(F)(F)F)c2ccccc21.

What is the InChIKey of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol?

The InChIKey is AZVIPMZRLIOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O.C22H16F3N3OS/c1-29-14-19(18-4-2-3-5-21(18)29)22(31,23(24,25)26)16-6-7-20-15(12-16)13-28-30(20)17-8-10-27-11-9-17;1-27-12-18(17-4-2-3-5-20(17)27)21(29,22(23,24)25)15-6-7-19-14(10-15)11-26-28(19)16-8-9-30-13-16/h2-14,31H,1H3;2-13,29H,1H3.

What are the key properties of 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol?

2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol has a molecular weight of 849.86 g/mol, XLogP of 10.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-pyridin-4-ylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-methylindol-3-yl)-1-(1-thiophen-3-ylindazol-5-yl)ethanol is sourced from PubChem (CID 87466762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).