1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol

C46H30F8N6O2 — CID 159665060

IUPAC1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
SMILESO=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.c1ccc2[nH]ccc2c1
InChIInChI=1S/C23H15F4N3O.C15H8F4N2O.C8H7N/c24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-4-8-7(3-1)5-6-9-8/h1-13,28,31H;1-8H;1-6,9H
InChIKeyMTHKUKAEXSVXDU-UHFFFAOYSA-N
MW850.77 g/mol
LogP11.52
Rot. Bonds5

About 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol

1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol (PubChem CID 159665060) has the molecular formula C46H30F8N6O2 and a molecular weight of 850.77 g/mol. Its IUPAC name is 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol.

Molecular Properties

Compound Name1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
PubChem CID159665060
Molecular FormulaC46H30F8N6O2
Molecular Weight850.77 g/mol
Exact Mass850.23
IUPAC Name1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
SMILESO=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.c1ccc2[nH]ccc2c1
InChIInChI=1S/C23H15F4N3O.C15H8F4N2O.C8H7N/c24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-4-8-7(3-1)5-6-9-8/h1-13,28,31H;1-8H;1-6,9H
InChIKeyMTHKUKAEXSVXDU-UHFFFAOYSA-N
XLogP11.52
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.77
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol with MolForge

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Related Compounds

4-[2,2,2-Trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide
CID 15980811
N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide
CID 15980855
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980900
N,N-dimethyl-1-[2-(methylamino)-2-oxoethyl]-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
CID 24958373
N-methyl-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
CID 24958731
1-Prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
CID 24958732
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[3,2-c]pyridin-3-yl)ethanol
CID 24959093
2-[6-Methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide
CID 24959459
1-Methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indole-7-carboxylic acid
CID 57943235
1-Methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indole-7-carboxamide
CID 57943246
2,2,2-trifluoro-1-[1-(4-fluorophenyl)-1H-indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 57943322
2,2,2-trifluoro-1-(6-fluoro-1H-indol-3-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 57943361

Frequently Asked Questions

What is the IUPAC name of 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol?
The IUPAC name of 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol (CID 159665060) is 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol.
What is the SMILES notation for 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol?
The canonical SMILES for 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol is O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol?
The InChIKey is MTHKUKAEXSVXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O.C15H8F4N2O.C8H7N/c24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-4-8-7(3-1)5-6-9-8/h1-13,28,31H;1-8H;1-6,9H.
What are the key properties of 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol?
1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol has a molecular weight of 850.77 g/mol, XLogP of 11.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol is sourced from PubChem (CID 159665060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).