5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide

C27H36F3N3O4 — CID 123311113

IUPAC5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
SMILESCCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1
InChIInChI=1S/C27H36F3N3O4/c1-3-19-5-6-23(37-17-27(28,29)30)24(16-19)36-12-8-32-18(2)13-20-14-21-7-10-33(9-4-11-34)25(21)22(15-20)26(31)35/h5-6,14-16,18,32,34H,3-4,7-13,17H2,1-2H3,(H2,31,35)
InChIKeyUOWAXGFANRXZNS-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.63
Rot. Bonds14

About 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide

5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide (PubChem CID 123311113) has the molecular formula C27H36F3N3O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
PubChem CID123311113
Molecular FormulaC27H36F3N3O4
Molecular Weight523.60 g/mol
Exact Mass523.27
IUPAC Name5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
SMILESCCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1
InChIInChI=1S/C27H36F3N3O4/c1-3-19-5-6-23(37-17-27(28,29)30)24(16-19)36-12-8-32-18(2)13-20-14-21-7-10-33(9-4-11-34)25(21)22(15-20)26(31)35/h5-6,14-16,18,32,34H,3-4,7-13,17H2,1-2H3,(H2,31,35)
InChIKeyUOWAXGFANRXZNS-UHFFFAOYSA-N
XLogP3.63
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
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 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The IUPAC name of 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide (CID 123311113) is 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The canonical SMILES for 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide is CCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1.
What is the InChIKey of 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The InChIKey is UOWAXGFANRXZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O4/c1-3-19-5-6-23(37-17-27(28,29)30)24(16-19)36-12-8-32-18(2)13-20-14-21-7-10-33(9-4-11-34)25(21)22(15-20)26(31)35/h5-6,14-16,18,32,34H,3-4,7-13,17H2,1-2H3,(H2,31,35).
What are the key properties of 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 3.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 123311113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).