Metabolite KMD-3241
- Name
- KMD-3241
- Description
- Not Available
- Structure
- 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
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.92848 predictedDeepCCS 1.0 (2019) [M+H]+ 203.32405 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.32744 predictedDeepCCS 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