1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol

C23H23F4NO2 — CID 22398533

IUPAC1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C23H23F4NO2/c1-21(2,18-11-16(24)9-15-7-8-30-20(15)18)13-22(29,23(25,26)27)12-17-10-14-5-3-4-6-19(14)28-17/h3-6,9-11,28-29H,7-8,12-13H2,1-2H3
InChIKeyUUIWYLMDKKQBJQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.45
Rot. Bonds5

About 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol (PubChem CID 22398533) has the molecular formula C23H23F4NO2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
PubChem CID22398533
Molecular FormulaC23H23F4NO2
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C23H23F4NO2/c1-21(2,18-11-16(24)9-15-7-8-30-20(15)18)13-22(29,23(25,26)27)12-17-10-14-5-3-4-6-19(14)28-17/h3-6,9-11,28-29H,7-8,12-13H2,1-2H3
InChIKeyUUIWYLMDKKQBJQ-UHFFFAOYSA-N
XLogP5.45
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.45
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-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol (CID 22398533) is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol is CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The InChIKey is UUIWYLMDKKQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO2/c1-21(2,18-11-16(24)9-15-7-8-30-20(15)18)13-22(29,23(25,26)27)12-17-10-14-5-3-4-6-19(14)28-17/h3-6,9-11,28-29H,7-8,12-13H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol has a molecular weight of 421.43 g/mol, XLogP of 5.45, 5 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-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol is sourced from PubChem (CID 22398533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).