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methyl,5-bromo-3-[[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium

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摘 要: methyl,5-bromo-3-[[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl],acetyl]amino]-1H-indole-2-carboxylate,Canonical SMILES: CC1C[NH+](CCN1C2=CC=CC(=C2)C)CC(=O)NC3=C(NC4=C3C=C(C=C4)Br)C(=O)OC,Isomeric SMILES: C[C@H]1C[NH+](CCN1C2=CC=CC(=C2)C)
[Synonyms]

[Structure]
 methyl,5-bromo-3-[[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium

[ Properties Computed from Structure]
Molecular Weight500.40812 [g/mol]
Molecular FormulaC24H28BrN4O3+
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count6
Exact Mass499.134478
MonoIsotopic Mass499.134478
Topological Polar Surface Area78.9
Heavy Atom Count32
Formal Charge1
Complexity680
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: methyl
5-bromo-3-[[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]
acetyl]amino]-1H-indole-2-carboxylate
Canonical SMILES: CC1C[NH+](CCN1C2=CC=CC(=C2)C)CC(=O)NC3=C(NC4=C3C=C(C=C4)Br)C(=O)OC
Isomeric SMILES: C[C@H]1C[NH+](CCN1C2=CC=CC(=C2)C)CC(=O)NC3=C(NC4=C3C=C(C=C4)Br)C(=O)OC
InChI: InChI=1/C24H27BrN4O3/c1-15-5-4-6-18(11-15)29-10-9-28(13-16(29)2)14-21
(30)27-22-19-12-17(25)7-8-20(19)26-23(22)24(31)32-3/h4-8,11-12,16,26H,
9-10,13-14H2,1-3H3,(H,27,30)/p+1/t16-/m0/s1/fC24H28BrN4O3/h27-28H/q+1

 
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