2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile

C24H23F3N2O2 — CID 22398540

IUPAC2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
SMILESCC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C24H23F3N2O2/c1-22(2,19-5-3-4-16-8-9-31-21(16)19)14-23(30,24(25,26)27)12-18-11-17-10-15(13-28)6-7-20(17)29-18/h3-7,10-11,29-30H,8-9,12,14H2,1-2H3
InChIKeyAYUHUGSCKKIDFF-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.18
Rot. Bonds5

About 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile

2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile (PubChem CID 22398540) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
PubChem CID22398540
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
SMILESCC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C24H23F3N2O2/c1-22(2,19-5-3-4-16-8-9-31-21(16)19)14-23(30,24(25,26)27)12-18-11-17-10-15(13-28)6-7-20(17)29-18/h3-7,10-11,29-30H,8-9,12,14H2,1-2H3
InChIKeyAYUHUGSCKKIDFF-UHFFFAOYSA-N
XLogP5.18
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile (CID 22398540) is 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile is CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile?
The InChIKey is AYUHUGSCKKIDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c1-22(2,19-5-3-4-16-8-9-31-21(16)19)14-23(30,24(25,26)27)12-18-11-17-10-15(13-28)6-7-20(17)29-18/h3-7,10-11,29-30H,8-9,12,14H2,1-2H3.
What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile?
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile has a molecular weight of 428.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 22398540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).