About 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159718460) has the molecular formula C159H223B3Br4N22O28
and a molecular weight of 3242.71 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
Frequently Asked Questions
What is the IUPAC name of 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159718460) is 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)CC([C@@H]1CCCN1Br)=N2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCO.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.CO[C@@H]1CCCN1C(=O)OC(C)(C)C.Nc1ccc(Br)cc1N.
What is the InChIKey of 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is MZSOEEFCFBPWGM-CSRUFFMKSA-N. The full InChI is InChI=1S/C37H47N7O6.C33H41N5O4.C23H33BN2O4.C17H21BrN2O2.C12H24B2O4.C12H12Br2N2.C10H19NO3.C7H13NO4.C6H7BrN2.C2H6O/c1-20(2)31(41-36(47)49-5)34(45)43-15-7-9-29(43)28-19-24-17-22(11-13-25(24)38-28)23-12-14-26-27(18-23)40-33(39-26)30-10-8-16-44(30)35(46)32(21(3)4)42-37(48)50-6;1-32(2,3)41-30(39)37-15-7-9-27(37)26-19-22-17-20(11-13-23(22)34-26)21-12-14-24-25(18-21)36-29(35-24)28-10-8-16-38(28)31(40)42-33(4,5)6;1-21(2,3)28-20(27)26-12-8-9-19(26)18-14-15-13-16(10-11-17(15)25-18)24-29-22(4,5)23(6,7)30-24;1-17(2,3)22-16(21)20-8-4-5-15(20)14-10-11-9-12(18)6-7-13(11)19-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-3-4-10-8(6-9)7-11(15-10)12-2-1-5-16(12)14;1-10(2,3)14-9(12)11-7-5-6-8(11)13-4;1-4(2)5(6(9)10)8-7(11)12-3;7-4-1-2-5(8)6(9)3-4;1-2-3/h11-14,17-18,20-21,29-32H,7-10,15-16,19H2,1-6H3,(H,39,40)(H,41,47)(H,42,48);11-14,17-18,27-28H,7-10,15-16,19H2,1-6H3,(H,35,36);10-11,13,19H,8-9,12,14H2,1-7H3;6-7,9,15H,4-5,8,10H2,1-3H3;1-8H3;3-4,6,12H,1-2,5,7H2;8H,5-7H2,1-4H3;4-5H,1-3H3,(H,8,11)(H,9,10);1-3H,8-9H2;3H,2H2,1H3/t29-,30-,31-,32-;27-,28-;19-;15-;;12-;8-;5-;;/m0000.010../s1.
What are the key properties of 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3242.71 g/mol, XLogP of 31.25, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159718460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).