1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine

C27H39F3N4O4 — CID 144676184

IUPAC1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine
SMILESCCOCCCN1CCc2cc(CCNCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.CN
InChIInChI=1S/C26H34F3N3O4.CH5N/c1-2-34-14-5-12-32-13-9-20-16-19(17-21(24(20)32)25(30)33)8-10-31-11-15-35-22-6-3-4-7-23(22)36-18-26(27,28)29;1-2/h3-4,6-7,16-17,31H,2,5,8-15,18H2,1H3,(H2,30,33);2H2,1H3
InChIKeyFWNWYQBUWYUJKW-UHFFFAOYSA-N
MW540.63 g/mol
LogP3.30
Rot. Bonds15

About 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine

1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine (PubChem CID 144676184) has the molecular formula C27H39F3N4O4 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine
PubChem CID144676184
Molecular FormulaC27H39F3N4O4
Molecular Weight540.63 g/mol
Exact Mass540.29
IUPAC Name1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine
SMILESCCOCCCN1CCc2cc(CCNCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.CN
InChIInChI=1S/C26H34F3N3O4.CH5N/c1-2-34-14-5-12-32-13-9-20-16-19(17-21(24(20)32)25(30)33)8-10-31-11-15-35-22-6-3-4-7-23(22)36-18-26(27,28)29;1-2/h3-4,6-7,16-17,31H,2,5,8-15,18H2,1H3,(H2,30,33);2H2,1H3
InChIKeyFWNWYQBUWYUJKW-UHFFFAOYSA-N
XLogP3.30
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
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 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine?
The IUPAC name of 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine (CID 144676184) is 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine.
What is the SMILES notation for 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine?
The canonical SMILES for 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine is CCOCCCN1CCc2cc(CCNCCOc3ccccc3OCC(F)(F)F)cc(C(N)=O)c21.CN.
What is the InChIKey of 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine?
The InChIKey is FWNWYQBUWYUJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4.CH5N/c1-2-34-14-5-12-32-13-9-20-16-19(17-21(24(20)32)25(30)33)8-10-31-11-15-35-22-6-3-4-7-23(22)36-18-26(27,28)29;1-2/h3-4,6-7,16-17,31H,2,5,8-15,18H2,1H3,(H2,30,33);2H2,1H3.
What are the key properties of 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine?
1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine has a molecular weight of 540.63 g/mol, XLogP of 3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]ethyl]-2,3-dihydroindole-7-carboxamide;methanamine is sourced from PubChem (CID 144676184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).