2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile

C23H22F4N2O2 — CID 11774868

IUPAC2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)6-7-20(18)31-3)13-22(30,23(25,26)27)11-17-9-15-5-4-14(12-28)8-19(15)29-17/h4-10,29-30H,11,13H2,1-3H3
InChIKeyKJUOEYJRZUJJLM-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.39
Rot. Bonds6

About 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile

2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile (PubChem CID 11774868) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile
PubChem CID11774868
Molecular FormulaC23H22F4N2O2
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)6-7-20(18)31-3)13-22(30,23(25,26)27)11-17-9-15-5-4-14(12-28)8-19(15)29-17/h4-10,29-30H,11,13H2,1-3H3
InChIKeyKJUOEYJRZUJJLM-UHFFFAOYSA-N
XLogP5.39
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile?
The IUPAC name of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile (CID 11774868) is 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile?
The InChIKey is KJUOEYJRZUJJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)6-7-20(18)31-3)13-22(30,23(25,26)27)11-17-9-15-5-4-14(12-28)8-19(15)29-17/h4-10,29-30H,11,13H2,1-3H3.
What are the key properties of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile?
2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile has a molecular weight of 434.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 11774868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).