1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

C24H26F3N3O3 — CID 54280377

IUPAC1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
SMILESCC(=O)N1CCc2cc(C[C@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21
InChIInChI=1S/C24H26F3N3O3/c1-16(11-18-12-19-7-9-30(17(2)31)23(19)20(13-18)14-28)29-8-10-32-21-5-3-4-6-22(21)33-15-24(25,26)27/h3-6,12-13,16,29H,7-11,15H2,1-2H3/t16-/m0/s1
InChIKeyRQJVVMSIIKSQQB-INIZCTEOSA-N
MW461.48 g/mol
LogP4.01
Rot. Bonds9

About 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 54280377) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID54280377
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
SMILESCC(=O)N1CCc2cc(C[C@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21
InChIInChI=1S/C24H26F3N3O3/c1-16(11-18-12-19-7-9-30(17(2)31)23(19)20(13-18)14-28)29-8-10-32-21-5-3-4-6-22(21)33-15-24(25,26)27/h3-6,12-13,16,29H,7-11,15H2,1-2H3/t16-/m0/s1
InChIKeyRQJVVMSIIKSQQB-INIZCTEOSA-N
XLogP4.01
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (CID 54280377) is 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is CC(=O)N1CCc2cc(C[C@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21.
What is the InChIKey of 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is RQJVVMSIIKSQQB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-16(11-18-12-19-7-9-30(17(2)31)23(19)20(13-18)14-28)29-8-10-32-21-5-3-4-6-22(21)33-15-24(25,26)27/h3-6,12-13,16,29H,7-11,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 461.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 54280377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).