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

C23H23BrF3NO2 — CID 10128037

IUPAC4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C23H23BrF3NO2/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
InChIKeyPKGWJFNRGGGBJB-UHFFFAOYSA-N
MW482.34 g/mol
LogP6.07
Rot. Bonds5

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

4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol (PubChem CID 10128037) has the molecular formula C23H23BrF3NO2 and a molecular weight of 482.34 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
PubChem CID10128037
Molecular FormulaC23H23BrF3NO2
Molecular Weight482.34 g/mol
Exact Mass481.09
IUPAC Name4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C23H23BrF3NO2/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
InChIKeyPKGWJFNRGGGBJB-UHFFFAOYSA-N
XLogP6.07
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.34
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The IUPAC name of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol (CID 10128037) is 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol.
What is the SMILES notation for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The canonical SMILES for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol is CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
The InChIKey is PKGWJFNRGGGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3NO2/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 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol?
4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol has a molecular weight of 482.34 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10128037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).