5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile

C22H25N3O3 — CID 550909

IUPAC5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile
SMILESCC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(O)cc1C#N
InChIInChI=1S/C22H25N3O3/c1-22(2,10-16-12-24-20-6-4-3-5-19(16)20)25-13-18(27)14-28-21-8-7-17(26)9-15(21)11-23/h3-9,12,18,24-27H,10,13-14H2,1-2H3
InChIKeyAMMJVFKSVGGOPS-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.10
Rot. Bonds8

About 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile

5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile (PubChem CID 550909) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile
PubChem CID550909
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile
SMILESCC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(O)cc1C#N
InChIInChI=1S/C22H25N3O3/c1-22(2,10-16-12-24-20-6-4-3-5-19(16)20)25-13-18(27)14-28-21-8-7-17(26)9-15(21)11-23/h3-9,12,18,24-27H,10,13-14H2,1-2H3
InChIKeyAMMJVFKSVGGOPS-UHFFFAOYSA-N
XLogP3.10
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile?
The IUPAC name of 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile (CID 550909) is 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile.
What is the SMILES notation for 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile?
The canonical SMILES for 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile is CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(O)cc1C#N.
What is the InChIKey of 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile?
The InChIKey is AMMJVFKSVGGOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,10-16-12-24-20-6-4-3-5-19(16)20)25-13-18(27)14-28-21-8-7-17(26)9-15(21)11-23/h3-9,12,18,24-27H,10,13-14H2,1-2H3.
What are the key properties of 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile?
5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile is sourced from PubChem (CID 550909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).