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

C32H36F3N3O3 — CID 16744470

IUPAC1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)NCCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C32H36F3N3O3/c1-24(37-13-17-40-29-10-5-6-11-30(29)41-23-32(33,34)35)18-26-19-27-12-15-38(31(27)28(20-26)21-36)14-7-16-39-22-25-8-3-2-4-9-25/h2-6,8-11,19-20,24,37H,7,12-18,22-23H2,1H3/t24-/m1/s1
InChIKeyJDVMTYAHINFQAF-XMMPIXPASA-N
MW567.65 g/mol
LogP6.07
Rot. Bonds15

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

1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 16744470) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID16744470
Molecular FormulaC32H36F3N3O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)NCCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C32H36F3N3O3/c1-24(37-13-17-40-29-10-5-6-11-30(29)41-23-32(33,34)35)18-26-19-27-12-15-38(31(27)28(20-26)21-36)14-7-16-39-22-25-8-3-2-4-9-25/h2-6,8-11,19-20,24,37H,7,12-18,22-23H2,1H3/t24-/m1/s1
InChIKeyJDVMTYAHINFQAF-XMMPIXPASA-N
XLogP6.07
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile (CID 16744470) is 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is C[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)NCCOc1ccccc1OCC(F)(F)F.
What is the InChIKey of 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is JDVMTYAHINFQAF-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36F3N3O3/c1-24(37-13-17-40-29-10-5-6-11-30(29)41-23-32(33,34)35)18-26-19-27-12-15-38(31(27)28(20-26)21-36)14-7-16-39-22-25-8-3-2-4-9-25/h2-6,8-11,19-20,24,37H,7,12-18,22-23H2,1H3/t24-/m1/s1.
What are the key properties of 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile?
1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 567.65 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 16744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).