8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]ind
Thuốc Gốc
Small Molecule
CTHH: C20H15BrClN3O4
PTK: 476.708
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
476.708
Monoisotopic mass
474.993446337
InChI
InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
InChI Key
InChIKey=XUAHLMVOYLUYSB-UHFFFAOYSA-N
IUPAC Name
8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-e]indole-7-carboxamide
Traditional IUPAC Name
8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-2H-pyrrolo[3,4-e]indole-7-carboxamide
SMILES
CN1C2=C(C(Br)=C1C(=O)NCCO)C1=C(C(=O)NC1=O)C(=C2)C1=C(Cl)C=CC=C1
Độ hòa tan
7.31e-03 g/l
logP
2.34
logS
-4.8
pKa (strongest acidic)
8.01
pKa (Strongest Basic)
-1.8
PSA
100.43 Å2
Refractivity
113.01 m3·mol-1
Polarizability
43.89 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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