4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
Thuốc Gốc
Small Molecule
CTHH: C19H15ClN2O3
PTK: 354.787
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
354.787
Monoisotopic mass
354.077120063
InChI
InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
InChI Key
InChIKey=WHMQZCPGFZBLBG-UHFFFAOYSA-N
IUPAC Name
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-1H,2H,3H,6H-pyrrolo[3,4-e]indole-1,3-dione
Traditional IUPAC Name
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-2H-pyrrolo[3,4-e]indole-1,3-dione
SMILES
CN1C=C(CCO)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1Cl
Độ hòa tan
1.68e-02 g/l
logP
2.79
logS
-4.3
pKa (strongest acidic)
8.06
pKa (Strongest Basic)
-2.5
PSA
71.33 Å2
Refractivity
96.81 m3·mol-1
Polarizability
36.31 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
2
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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