Metabolite KMD-3241

Name

KMD-3241

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6787MV7QU0

CAS number

Not Available

Weight

Average: 493.527
Monoisotopic: 493.218840947

Chemical Formula

C₂₅H₃₀F₃N₃O₄

InChI Key

VICSLOHTZDWOFF-QGZVFWFLSA-N

InChI

InChI=1S/C25H30F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-7,10,14-15,17,30,32H,4,8-9,11-13,16H2,1H3,(H2,29,33)/t17-/m1/s1

IUPAC Name

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

SMILES

C[C@H](CC1=CC2=C(N(CCCO)C=C2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

Reactions

Silodosin

KMD-3241
- KMD-3241
  
  KMD-3241 glucuronide
- KMD-3241
  
  KMD-3295

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0059300000-c5c3f31aa5c19dac2bcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0536-0060900000-15a4f035c22071b3296c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054k-0030900000-b510a46771a32b9f84c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fef-2148900000-6da497e8541c153ce131
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0194300000-e64ae3a8e4ab39eead6e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-4262900000-91ae0338bc406a736b34

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.92848	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.32405	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.32744	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8067541
ZINC: ZINC000034015270

Predicted Properties

Property	Value	Source
logP	3.22	Chemaxon
pKa (Strongest Acidic)	14.66	Chemaxon
pKa (Strongest Basic)	9.54	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	98.74 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	127.16 m³·mol^-1	Chemaxon
Polarizability	49.74 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite KMD-3241

Structure for KMD-3241

Collision Cross Sections (CCS)