3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate

C31H40F3N3O5 — CID 18360860

IUPAC3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCCn1ccc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
InChIInChI=1S/C31H40F3N3O5/c1-4-23(5-2)30(39)41-15-8-13-37-14-11-24-18-22(19-25(28(24)37)29(35)38)17-21(3)36-12-16-40-26-9-6-7-10-27(26)42-20-31(32,33)34/h6-7,9-11,14,18-19,21,23,36H,4-5,8,12-13,15-17,20H2,1-3H3,(H2,35,38)
InChIKeyIKZBISSZVKNVCW-UHFFFAOYSA-N
MW591.67 g/mol
LogP5.65
Rot. Bonds17

About 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate

3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate (PubChem CID 18360860) has the molecular formula C31H40F3N3O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate.

Molecular Properties

Compound Name3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate
PubChem CID18360860
Molecular FormulaC31H40F3N3O5
Molecular Weight591.67 g/mol
Exact Mass591.29
IUPAC Name3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCCn1ccc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21
InChIInChI=1S/C31H40F3N3O5/c1-4-23(5-2)30(39)41-15-8-13-37-14-11-24-18-22(19-25(28(24)37)29(35)38)17-21(3)36-12-16-40-26-9-6-7-10-27(26)42-20-31(32,33)34/h6-7,9-11,14,18-19,21,23,36H,4-5,8,12-13,15-17,20H2,1-3H3,(H2,35,38)
InChIKeyIKZBISSZVKNVCW-UHFFFAOYSA-N
XLogP5.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.65
H-Bond Donors ≤ 52
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-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate?
The IUPAC name of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate (CID 18360860) is 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate.
What is the SMILES notation for 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate?
The canonical SMILES for 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate is CCC(CC)C(=O)OCCCn1ccc2cc(CC(C)NCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.
What is the InChIKey of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate?
The InChIKey is IKZBISSZVKNVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O5/c1-4-23(5-2)30(39)41-15-8-13-37-14-11-24-18-22(19-25(28(24)37)29(35)38)17-21(3)36-12-16-40-26-9-6-7-10-27(26)42-20-31(32,33)34/h6-7,9-11,14,18-19,21,23,36H,4-5,8,12-13,15-17,20H2,1-3H3,(H2,35,38).
What are the key properties of 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate?
3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate has a molecular weight of 591.67 g/mol, XLogP of 5.65, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2-ethylbutanoate is sourced from PubChem (CID 18360860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).