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2-[3-[(E)-2-nitroethenyl]indol-1-yl]-N-phenylacetamide,Canonical SMIL

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摘 要: 2-[3-[(E)-2-nitroethenyl]indol-1-yl]-N-phenylacetamide,Canonical SMILES: C1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)C=C[N+](=O)[O-],Isomeric SMILES: C1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)\C=C\[N+](=O)[O-],InChI: InChI=1/C18H15N3O3/c22-18(19-15-6-2-1-3-
[Synonyms]

[Structure]
 2-[3-[(E)-2-nitroethenyl]indol-1-yl]-N-phenylacetamide,Canonical SMIL

[ Properties Computed from Structure]
Molecular Weight321.33 [g/mol]
Molecular FormulaC18H15N3O3
XLogP3.3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count4
Exact Mass321.111341
MonoIsotopic Mass321.111341
Topological Polar Surface Area77.2
Heavy Atom Count24
Formal Charge0
Complexity482
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[3-[(E)-2-nitroethenyl]indol-1-yl]-N-phenylacetamide
Canonical SMILES: C1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)C=C[N+](=O)[O-]
Isomeric SMILES: C1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)\C=C\[N+](=O)[O-]
InChI: InChI=1/C18H15N3O3/c22-18(19-15-6-2-1-3-7-15)13-20-12-14(10-11-21(23)24)
16-8-4-5-9-17(16)20/h1-12H,13H2,(H,19,22)/b11-10+/f/h19H

 
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