2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile

C24H23F3N2O3 — CID 11316721

IUPAC2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC(C)(C)c3cccc4c3OCO4)C(F)(F)F)cc12
InChIInChI=1S/C24H23F3N2O3/c1-14-7-15(11-28)8-19-17(14)9-16(29-19)10-23(30,24(25,26)27)12-22(2,3)18-5-4-6-20-21(18)32-13-31-20/h4-9,29-30H,10,12-13H2,1-3H3
InChIKeySPUAPHBIEMILBR-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.28
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile

2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile (PubChem CID 11316721) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
PubChem CID11316721
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC(C)(C)c3cccc4c3OCO4)C(F)(F)F)cc12
InChIInChI=1S/C24H23F3N2O3/c1-14-7-15(11-28)8-19-17(14)9-16(29-19)10-23(30,24(25,26)27)12-22(2,3)18-5-4-6-20-21(18)32-13-31-20/h4-9,29-30H,10,12-13H2,1-3H3
InChIKeySPUAPHBIEMILBR-UHFFFAOYSA-N
XLogP5.28
TPSA78.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile (CID 11316721) is 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile is Cc1cc(C#N)cc2[nH]c(CC(O)(CC(C)(C)c3cccc4c3OCO4)C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
The InChIKey is SPUAPHBIEMILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-14-7-15(11-28)8-19-17(14)9-16(29-19)10-23(30,24(25,26)27)12-22(2,3)18-5-4-6-20-21(18)32-13-31-20/h4-9,29-30H,10,12-13H2,1-3H3.
What are the key properties of 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile?
2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile has a molecular weight of 444.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 11316721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).