1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol

C22H23F4NO2 — CID 10126871

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H23F4NO2/c1-20(2,17-11-15(23)8-9-19(17)29-3)13-21(28,22(24,25)26)12-16-10-14-6-4-5-7-18(14)27-16/h4-11,27-28H,12-13H2,1-3H3
InChIKeyHINCRROTVFUICG-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.52
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol (PubChem CID 10126871) has the molecular formula C22H23F4NO2 and a molecular weight of 409.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
PubChem CID10126871
Molecular FormulaC22H23F4NO2
Molecular Weight409.42 g/mol
Exact Mass409.17
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H23F4NO2/c1-20(2,17-11-15(23)8-9-19(17)29-3)13-21(28,22(24,25)26)12-16-10-14-6-4-5-7-18(14)27-16/h4-11,27-28H,12-13H2,1-3H3
InChIKeyHINCRROTVFUICG-UHFFFAOYSA-N
XLogP5.52
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol (CID 10126871) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The InChIKey is HINCRROTVFUICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO2/c1-20(2,17-11-15(23)8-9-19(17)29-3)13-21(28,22(24,25)26)12-16-10-14-6-4-5-7-18(14)27-16/h4-11,27-28H,12-13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol has a molecular weight of 409.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10126871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).