ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
Thuốc Gốc
Small Molecule
CTHH: C15H13Cl2N3O2
PTK: 338.189
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
338.189
Monoisotopic mass
337.038482089
InChI
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChI Key
InChIKey=CXJCGSPAPOTTSF-VURMDHGXSA-N
IUPAC Name
ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
Traditional IUPAC Name
ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methylindole-2-carboxylate
SMILES
CCOC(=O)C1=C(\C(=C/N)C#N)C2=C(N1C)C(Cl)=C(Cl)C=C2
Độ hòa tan
3.59e-02 g/l
logP
3.01
logS
-4
pKa (Strongest Basic)
2.04
PSA
81.04 Å2
Refractivity
86.6 m3·mol-1
Polarizability
32.76 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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