(2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol

C27H27F3N2O3 — CID 10368048

IUPAC(2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
SMILESO[C@@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2[nH]ccc12
InChIInChI=1S/C27H27F3N2O3/c28-27(29,30)20-9-11-22(12-10-20)35-25(19-5-2-1-3-6-19)14-15-31-17-21(33)18-34-26-8-4-7-24-23(26)13-16-32-24/h1-13,16,21,25,31-33H,14-15,17-18H2/t21-,25-/m0/s1
InChIKeyWAUYXPFUCWJECI-OFVILXPXSA-N
MW484.52 g/mol
LogP5.73
Rot. Bonds11

About (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol

(2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol (PubChem CID 10368048) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
PubChem CID10368048
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name(2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
SMILESO[C@@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2[nH]ccc12
InChIInChI=1S/C27H27F3N2O3/c28-27(29,30)20-9-11-22(12-10-20)35-25(19-5-2-1-3-6-19)14-15-31-17-21(33)18-34-26-8-4-7-24-23(26)13-16-32-24/h1-13,16,21,25,31-33H,14-15,17-18H2/t21-,25-/m0/s1
InChIKeyWAUYXPFUCWJECI-OFVILXPXSA-N
XLogP5.73
TPSA66.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol (CID 10368048) is (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol is O[C@@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2[nH]ccc12.
What is the InChIKey of (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
The InChIKey is WAUYXPFUCWJECI-OFVILXPXSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c28-27(29,30)20-9-11-22(12-10-20)35-25(19-5-2-1-3-6-19)14-15-31-17-21(33)18-34-26-8-4-7-24-23(26)13-16-32-24/h1-13,16,21,25,31-33H,14-15,17-18H2/t21-,25-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
(2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol has a molecular weight of 484.52 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-4-yloxy)-3-[[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol is sourced from PubChem (CID 10368048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).