3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

C32H34F3N3O4 — CID 53240615

IUPAC3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C32H34F3N3O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3/t23-/m1/s1
InChIKeyHUKYYZXALLLJJL-HSZRJFAPSA-N
MW581.64 g/mol
LogP5.71
Rot. Bonds14

About 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 53240615) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID53240615
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Name3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C32H34F3N3O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3/t23-/m1/s1
InChIKeyHUKYYZXALLLJJL-HSZRJFAPSA-N
XLogP5.71
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (CID 53240615) is 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is C[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCCOc1ccccc1OCC(F)(F)F.
What is the InChIKey of 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is HUKYYZXALLLJJL-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3/t23-/m1/s1.
What are the key properties of 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 581.64 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 53240615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).