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ZINC01072208,A2901/0122238, 2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethy

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摘 要:ZINC01072208,A2901/0122238, 2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-nitrobenzamide,Canonical SMILES: CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl,InChI: InChI=1/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-,12(2
[Synonyms]
ZINC01072208
A2901/0122238

[Structure]
ZINC01072208,A2901/0122238, 2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethy

[ Properties Computed from Structure]
Molecular Weight357.79094 [g/mol]
Molecular FormulaC18H16ClN3O3
XLogP4.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass357.088019
MonoIsotopic Mass357.088019
Topological Polar Surface Area88
Heavy Atom Count25
Formal Charge0
Complexity498
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-nitrobenzamide
Canonical SMILES: CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI: InChI=1/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-
12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23)/f/h20H

 
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