(4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate

C96H107Br3Cl2N16O17S — CID 158763684

About (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate

(4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate (PubChem CID 158763684) has the molecular formula C96H107Br3Cl2N16O17S and a molecular weight of 2099.69 g/mol. Its IUPAC name is (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
• PubChem CID: 158763684
• Molecular Formula: C96H107Br3Cl2N16O17S
• Molecular Weight: 2099.69 g/mol
• Exact Mass: 2094.46
• IUPAC Name: (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
• SMILES: C.COC(=O)c1cc2ccc(Br)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2n1[C@H](C)CNC(=O)OC(C)(C)C.C[C@@H]1CNC(=O)c2cc3ccc(Br)cc3n21.C[C@@H]1CNC(=O)c2cc3ccc(N)cc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)cc3n21.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1.ClCCl.O=C(O)c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C23H21N5O2.C18H23BrN2O4.C12H11BrN2O.C12H13N3O.C11H10N2O2.C10H8BrNO2.C8H15NO5S.CH2Cl2.CH4/c1-15-11-24-23(30)21-9-17-7-8-19(10-20(17)28(15)21)26-22(29)18-12-25-27(14-18)13-16-5-3-2-4-6-16;1-11(10-20-17(23)25-18(2,3)4)21-14-9-13(19)7-6-12(14)8-15(21)16(22)24-5;2*1-7-6-14-12(16)11-4-8-2-3-9(13)5-10(8)15(7)11;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4;2-1-3;/h2-10,12,14-15H,11,13H2,1H3,(H,24,30)(H,26,29);6-9,11H,10H2,1-5H3,(H,20,23);2-5,7H,6H2,1H3,(H,14,16);2-5,7H,6,13H2,1H3,(H,14,16);1-6,8H,7H2,(H,14,15);2-5,12H,1H3;6H,5H2,1-4H3;1H2;1H4/t15-;11-;2*7-;;;6-;;/m1111..0../s1
• InChIKey: IOZKOIALOCHJDE-SKBPFOPFSA-N
• XLogP: 19.25
• TPSA: 414.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.69
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?

The IUPAC name of (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate (CID 158763684) is (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate.

What is the SMILES notation for (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?

The canonical SMILES for (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate is C.COC(=O)c1cc2ccc(Br)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2n1[C@H](C)CNC(=O)OC(C)(C)C.C[C@@H]1CNC(=O)c2cc3ccc(Br)cc3n21.C[C@@H]1CNC(=O)c2cc3ccc(N)cc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)cc3n21.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1.ClCCl.O=C(O)c1cnn(Cc2ccccc2)c1.

What is the InChIKey of (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?

The InChIKey is IOZKOIALOCHJDE-SKBPFOPFSA-N. The full InChI is InChI=1S/C23H21N5O2.C18H23BrN2O4.C12H11BrN2O.C12H13N3O.C11H10N2O2.C10H8BrNO2.C8H15NO5S.CH2Cl2.CH4/c1-15-11-24-23(30)21-9-17-7-8-19(10-20(17)28(15)21)26-22(29)18-12-25-27(14-18)13-16-5-3-2-4-6-16;1-11(10-20-17(23)25-18(2,3)4)21-14-9-13(19)7-6-12(14)8-15(21)16(22)24-5;2*1-7-6-14-12(16)11-4-8-2-3-9(13)5-10(8)15(7)11;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4;2-1-3;/h2-10,12,14-15H,11,13H2,1H3,(H,24,30)(H,26,29);6-9,11H,10H2,1-5H3,(H,20,23);2-5,7H,6H2,1H3,(H,14,16);2-5,7H,6,13H2,1H3,(H,14,16);1-6,8H,7H2,(H,14,15);2-5,12H,1H3;6H,5H2,1-4H3;1H2;1H4/t15-;11-;2*7-;;;6-;;/m1111..0../s1.

What are the key properties of (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate?

(4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate has a molecular weight of 2099.69 g/mol, XLogP of 19.25, 12 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-7-amino-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-benzyl-N-[(4R)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(4R)-7-bromo-4-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate is sourced from PubChem (CID 158763684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).