2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile

C22H20F4N2O — CID 22398514

IUPAC2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile
SMILESCC(C)(CC(O)(Cc1[nH]c2ccccc2c1C#N)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C22H20F4N2O/c1-20(2,14-6-5-7-15(23)10-14)13-21(29,22(24,25)26)11-19-17(12-27)16-8-3-4-9-18(16)28-19/h3-10,28-29H,11,13H2,1-2H3
InChIKeyDMNBBFMQKWSMKA-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.38
Rot. Bonds5

About 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile

2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile (PubChem CID 22398514) has the molecular formula C22H20F4N2O and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile
PubChem CID22398514
Molecular FormulaC22H20F4N2O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile
SMILESCC(C)(CC(O)(Cc1[nH]c2ccccc2c1C#N)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C22H20F4N2O/c1-20(2,14-6-5-7-15(23)10-14)13-21(29,22(24,25)26)11-19-17(12-27)16-8-3-4-9-18(16)28-19/h3-10,28-29H,11,13H2,1-2H3
InChIKeyDMNBBFMQKWSMKA-UHFFFAOYSA-N
XLogP5.38
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile?
The IUPAC name of 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile (CID 22398514) is 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile is CC(C)(CC(O)(Cc1[nH]c2ccccc2c1C#N)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile?
The InChIKey is DMNBBFMQKWSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O/c1-20(2,14-6-5-7-15(23)10-14)13-21(29,22(24,25)26)11-19-17(12-27)16-8-3-4-9-18(16)28-19/h3-10,28-29H,11,13H2,1-2H3.
What are the key properties of 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile?
2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile has a molecular weight of 404.41 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 22398514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).