Metabolite KMD-3289

Name

KMD-3289

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

TTL076P23E

CAS number

Not Available

Weight

Average: 437.463
Monoisotopic: 437.192626198

Chemical Formula

C₂₂H₂₆F₃N₃O₃

InChI Key

YEMPGANJNSGFHQ-CQSZACIVSA-N

InChI

InChI=1S/C22H26F3N3O3/c1-14(10-15-11-16-6-7-28-20(16)17(12-15)21(26)29)27-8-9-30-18-4-2-3-5-19(18)31-13-22(23,24)25/h2-5,11-12,14,27-28H,6-10,13H2,1H3,(H2,26,29)/t14-/m1/s1

IUPAC Name

5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide

SMILES

C[C@H](CC1=CC2=C(NCC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

Reactions

Silodosin

KMD-3289

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090300000-21dec05dde26fb2de5f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0070900000-6eba47ce538e96d90e09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0190800000-a97220c4947169260526
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ldu-7892300000-1d8e10ccc2321cdbc60f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pdi-0974200000-0107b0d82defa33425ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3962100000-3ac63a75f7e16d2370b6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.91902	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.27701	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.96829	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52083675

Predicted Properties

Property	Value	Source
logP	3.69	Chemaxon
pKa (Strongest Acidic)	14.95	Chemaxon
pKa (Strongest Basic)	9.66	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	85.61 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	113.53 m³·mol^-1	Chemaxon
Polarizability	43.83 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite KMD-3289

Structure for KMD-3289

Collision Cross Sections (CCS)