5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide

C26H31F4N3O4 — CID 86344543

IUPAC5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide
SMILESC[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCCO)c1)NCCOc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C26H31F4N3O4/c1-17(32-7-11-36-22-5-4-20(27)15-23(22)37-16-26(28,29)30)12-18-13-19-6-9-33(8-2-3-10-34)24(19)21(14-18)25(31)35/h4-6,9,13-15,17,32,34H,2-3,7-8,10-12,16H2,1H3,(H2,31,35)/t17-/m1/s1
InChIKeyPCRASRKMTUMYNN-QGZVFWFLSA-N
MW525.54 g/mol
LogP4.19
Rot. Bonds14

About 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide

5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide (PubChem CID 86344543) has the molecular formula C26H31F4N3O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide
PubChem CID86344543
Molecular FormulaC26H31F4N3O4
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC Name5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide
SMILESC[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCCO)c1)NCCOc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C26H31F4N3O4/c1-17(32-7-11-36-22-5-4-20(27)15-23(22)37-16-26(28,29)30)12-18-13-19-6-9-33(8-2-3-10-34)24(19)21(14-18)25(31)35/h4-6,9,13-15,17,32,34H,2-3,7-8,10-12,16H2,1H3,(H2,31,35)/t17-/m1/s1
InChIKeyPCRASRKMTUMYNN-QGZVFWFLSA-N
XLogP4.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.19
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-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide?
The IUPAC name of 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide (CID 86344543) is 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide?
The canonical SMILES for 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide is C[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCCO)c1)NCCOc1ccc(F)cc1OCC(F)(F)F.
What is the InChIKey of 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide?
The InChIKey is PCRASRKMTUMYNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31F4N3O4/c1-17(32-7-11-36-22-5-4-20(27)15-23(22)37-16-26(28,29)30)12-18-13-19-6-9-33(8-2-3-10-34)24(19)21(14-18)25(31)35/h4-6,9,13-15,17,32,34H,2-3,7-8,10-12,16H2,1H3,(H2,31,35)/t17-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide?
5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 4.19, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide is sourced from PubChem (CID 86344543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).