2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile

C19H17FN2O — CID 156877416

IUPAC2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile
SMILESCC(C)(C)c1c(C#N)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O/c1-19(2,3)18-16(11-21)15-10-14(23)8-9-17(15)22(18)13-6-4-12(20)5-7-13/h4-10,23H,1-3H3
InChIKeyXDJHIJFXKGBODT-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.64
Rot. Bonds1

About 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile

2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile (PubChem CID 156877416) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile
PubChem CID156877416
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile
SMILESCC(C)(C)c1c(C#N)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O/c1-19(2,3)18-16(11-21)15-10-14(23)8-9-17(15)22(18)13-6-4-12(20)5-7-13/h4-10,23H,1-3H3
InChIKeyXDJHIJFXKGBODT-UHFFFAOYSA-N
XLogP4.64
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile?
The IUPAC name of 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile (CID 156877416) is 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile is CC(C)(C)c1c(C#N)c2cc(O)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile?
The InChIKey is XDJHIJFXKGBODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-19(2,3)18-16(11-21)15-10-14(23)8-9-17(15)22(18)13-6-4-12(20)5-7-13/h4-10,23H,1-3H3.
What are the key properties of 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile?
2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile has a molecular weight of 308.36 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile is sourced from PubChem (CID 156877416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).