2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile

C24H24F4N2O2 — CID 22398488

IUPAC2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCOc1cc(F)ccc1C(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C24H24F4N2O2/c1-14-7-15(12-29)8-20-18(14)10-17(30-20)11-23(31,24(26,27)28)13-22(2,3)19-6-5-16(25)9-21(19)32-4/h5-10,30-31H,11,13H2,1-4H3
InChIKeyWACRMXXDJNVJOW-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.70
Rot. Bonds6

About 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile

2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile (PubChem CID 22398488) has the molecular formula C24H24F4N2O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
PubChem CID22398488
Molecular FormulaC24H24F4N2O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCOc1cc(F)ccc1C(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C24H24F4N2O2/c1-14-7-15(12-29)8-20-18(14)10-17(30-20)11-23(31,24(26,27)28)13-22(2,3)19-6-5-16(25)9-21(19)32-4/h5-10,30-31H,11,13H2,1-4H3
InChIKeyWACRMXXDJNVJOW-UHFFFAOYSA-N
XLogP5.70
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile (CID 22398488) is 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile is COc1cc(F)ccc1C(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
The InChIKey is WACRMXXDJNVJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O2/c1-14-7-15(12-29)8-20-18(14)10-17(30-20)11-23(31,24(26,27)28)13-22(2,3)19-6-5-16(25)9-21(19)32-4/h5-10,30-31H,11,13H2,1-4H3.
What are the key properties of 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile has a molecular weight of 448.46 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 22398488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).