2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile

C25H26F3N3O2 — CID 136612816

IUPAC2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
SMILES[H]/N=C(/c1ccc(OCCCn2ccc3cc(C(C)C#N)ccc32)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C25H26F3N3O2/c1-3-5-19-22(9-7-20(23(19)32)24(30)25(26,27)28)33-13-4-11-31-12-10-18-14-17(16(2)15-29)6-8-21(18)31/h6-10,12,14,16,30,32H,3-5,11,13H2,1-2H3/b30-24-
InChIKeyRGRZYBAVBUAALP-KRUMMXJUSA-N
MW457.50 g/mol
LogP6.33
Rot. Bonds9

About 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile

2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile (PubChem CID 136612816) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
PubChem CID136612816
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
SMILES[H]/N=C(/c1ccc(OCCCn2ccc3cc(C(C)C#N)ccc32)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C25H26F3N3O2/c1-3-5-19-22(9-7-20(23(19)32)24(30)25(26,27)28)33-13-4-11-31-12-10-18-14-17(16(2)15-29)6-8-21(18)31/h6-10,12,14,16,30,32H,3-5,11,13H2,1-2H3/b30-24-
InChIKeyRGRZYBAVBUAALP-KRUMMXJUSA-N
XLogP6.33
TPSA82.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile?
The IUPAC name of 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile (CID 136612816) is 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile.
What is the SMILES notation for 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile?
The canonical SMILES for 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile is [H]/N=C(/c1ccc(OCCCn2ccc3cc(C(C)C#N)ccc32)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile?
The InChIKey is RGRZYBAVBUAALP-KRUMMXJUSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-3-5-19-22(9-7-20(23(19)32)24(30)25(26,27)28)33-13-4-11-31-12-10-18-14-17(16(2)15-29)6-8-21(18)31/h6-10,12,14,16,30,32H,3-5,11,13H2,1-2H3/b30-24-.
What are the key properties of 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile?
2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile has a molecular weight of 457.50 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile is sourced from PubChem (CID 136612816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).