ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane

C64H76BF3N6O13S2 — CID 162183172

IUPACethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane
SMILESCCOCC.COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1.COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)cc2c1.C[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.FB(F)F
InChIInChI=1S/C30H33N3O6S.C21H23NO2.C9H10N2O4S.C4H10O.BF3/c1-18-13-19(2)15-21(14-18)28-27(25-16-22(7-12-26(25)32-28)30(4,5)29(34)39-6)20(3)17-31-40(37,38)24-10-8-23(9-11-24)33(35)36;1-13-8-14(2)10-15(9-13)19-12-16-11-17(6-7-18(16)22-19)21(3,4)20(23)24-5;1-7-6-10(7)16(14,15)9-4-2-8(3-5-9)11(12)13;1-3-5-4-2;2-1(3)4/h7-16,20,31-32H,17H2,1-6H3;6-12,22H,1-5H3;2-5,7H,6H2,1H3;3-4H2,1-2H3;/t20-;;7-,10?;;/m1.0../s1
InChIKeyZPHTTYLJJLOZKG-BABWJRBLSA-N
MW1269.28 g/mol
LogP13.71
Rot. Bonds17

About ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane

ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane (PubChem CID 162183172) has the molecular formula C64H76BF3N6O13S2 and a molecular weight of 1269.28 g/mol. Its IUPAC name is ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane.

Molecular Properties

Compound Nameethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane
PubChem CID162183172
Molecular FormulaC64H76BF3N6O13S2
Molecular Weight1269.28 g/mol
Exact Mass1268.50
IUPAC Nameethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane
SMILESCCOCC.COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1.COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)cc2c1.C[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.FB(F)F
InChIInChI=1S/C30H33N3O6S.C21H23NO2.C9H10N2O4S.C4H10O.BF3/c1-18-13-19(2)15-21(14-18)28-27(25-16-22(7-12-26(25)32-28)30(4,5)29(34)39-6)20(3)17-31-40(37,38)24-10-8-23(9-11-24)33(35)36;1-13-8-14(2)10-15(9-13)19-12-16-11-17(6-7-18(16)22-19)21(3,4)20(23)24-5;1-7-6-10(7)16(14,15)9-4-2-8(3-5-9)11(12)13;1-3-5-4-2;2-1(3)4/h7-16,20,31-32H,17H2,1-6H3;6-12,22H,1-5H3;2-5,7H,6H2,1H3;3-4H2,1-2H3;/t20-;;7-,10?;;/m1.0../s1
InChIKeyZPHTTYLJJLOZKG-BABWJRBLSA-N
XLogP13.71
TPSA263.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.28
LogP ≤ 513.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane?
The IUPAC name of ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane (CID 162183172) is ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane.
What is the SMILES notation for ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane?
The canonical SMILES for ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane is CCOCC.COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1.COC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)cc2c1.C[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.FB(F)F.
What is the InChIKey of ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane?
The InChIKey is ZPHTTYLJJLOZKG-BABWJRBLSA-N. The full InChI is InChI=1S/C30H33N3O6S.C21H23NO2.C9H10N2O4S.C4H10O.BF3/c1-18-13-19(2)15-21(14-18)28-27(25-16-22(7-12-26(25)32-28)30(4,5)29(34)39-6)20(3)17-31-40(37,38)24-10-8-23(9-11-24)33(35)36;1-13-8-14(2)10-15(9-13)19-12-16-11-17(6-7-18(16)22-19)21(3,4)20(23)24-5;1-7-6-10(7)16(14,15)9-4-2-8(3-5-9)11(12)13;1-3-5-4-2;2-1(3)4/h7-16,20,31-32H,17H2,1-6H3;6-12,22H,1-5H3;2-5,7H,6H2,1H3;3-4H2,1-2H3;/t20-;;7-,10?;;/m1.0../s1.
What are the key properties of ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane?
ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane has a molecular weight of 1269.28 g/mol, XLogP of 13.71, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;methyl 2-[2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate;methyl 2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[(4-nitrophenyl)sulfonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate;(2S)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine;trifluoroborane is sourced from PubChem (CID 162183172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).