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

C27H34F3N3O4 — CID 123986550

IUPAC5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESCCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIInChI=1S/C27H34F3N3O4/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/h5-7,10,14-16,18,32,34H,3-4,8-9,11-13,17H2,1-2H3,(H2,31,35)
InChIKeyPRXOMQQBQYMDMK-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.23
Rot. Bonds14

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

5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (PubChem CID 123986550) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
PubChem CID123986550
Molecular FormulaC27H34F3N3O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESCCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIInChI=1S/C27H34F3N3O4/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/h5-7,10,14-16,18,32,34H,3-4,8-9,11-13,17H2,1-2H3,(H2,31,35)
InChIKeyPRXOMQQBQYMDMK-UHFFFAOYSA-N
XLogP4.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.23
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)indole-7-carboxamide?
The IUPAC name of 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (CID 123986550) is 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The canonical SMILES for 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is CCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1.
What is the InChIKey of 5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The InChIKey is PRXOMQQBQYMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4/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/h5-7,10,14-16,18,32,34H,3-4,8-9,11-13,17H2,1-2H3,(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)indole-7-carboxamide?
5-[2-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 4.23, 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)indole-7-carboxamide is sourced from PubChem (CID 123986550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).