3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione
Thuốc Gốc
Small Molecule
CTHH: C22H20FN3O4
PTK: 409.4103
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
409.4103
Monoisotopic mass
409.143784348
InChI
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
InChI Key
InChIKey=RPGZQOOZHIEPJW-HNNXBMFYSA-N
IUPAC Name
3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
Traditional IUPAC Name
3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methylindol-3-yl)-1H-pyrrole-2,5-dione
SMILES
[H][C@@](O)(CO)CNC1=CC=CC(=C1)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC=C(F)C=C12
Độ hòa tan
4.55e-02 g/l
logP
1.32
logS
-4
pKa (strongest acidic)
9.47
pKa (Strongest Basic)
3.7
PSA
103.59 Å2
Refractivity
110.9 m3·mol-1
Polarizability
42.09 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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