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ethyl,(4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[2,,1-e

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摘 要: ethyl,(4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[2,,1-e]pyridine-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3Cl)C(=O)C4=CC=CC=C42)C,Isomeric SMILES: CCOC(=O)C1=C(NC2=C([C@@H]1C3=CC=CC=C3Cl)C(=O)C4=CC=CC=C42)C,InChI:
[Synonyms]

[Structure]
 ethyl,(4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[2,,1-e

[ Properties Computed from Structure]
Molecular Weight379.83622 [g/mol]
Molecular FormulaC22H18ClNO3
XLogP4.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count4
Exact Mass379.097521
MonoIsotopic Mass379.097521
Topological Polar Surface Area55.4
Heavy Atom Count27
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[2,
1-e]pyridine-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3Cl)C(=O)C4=CC=CC=C42)C
Isomeric SMILES: CCOC(=O)C1=C(NC2=C([C@@H]1C3=CC=CC=C3Cl)C(=O)C4=CC=CC=C42)C
InChI: InChI=1/C22H18ClNO3/c1-3-27-22(26)17-12(2)24-20-13-8-4-5-9-14(13)21(25)
19(20)18(17)15-10-6-7-11-16(15)23/h4-11,18,24H,3H2,1-2H3/t18-/m1/s1

 
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