tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C243H277BBr6N26O32 — CID 158051155

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESBrc1ccc2c(c1)CCc1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Br)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)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.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C50H53N7O6.C45H52N6O5.C33H34BrN3O3.C31H31BrN2O2.C23H33BN2O4.C17H21BrN2O2.C14H10Br2.C13H19BrN2O2.C10H11NO4.C7H13NO4/c1-29(2)44(54-49(60)62-3)47(58)56-22-8-12-42(56)40-27-36-25-32(18-21-39(36)52-40)31-16-19-37-33(24-31)14-15-34-26-35(17-20-38(34)37)41-28-51-46(53-41)43-13-9-23-57(43)48(59)45(55-50(61)63-4)30-10-6-5-7-11-30;1-26(2)40(49-43(53)55-6)42(52)50-19-7-9-38(50)36-24-32-22-28(15-18-35(32)47-36)27-13-16-33-29(21-27)11-12-30-23-31(14-17-34(30)33)37-25-46-41(48-37)39-10-8-20-51(39)44(54)56-45(3,4)5;1-19(2)31(36-33(39)40-3)32(38)37-14-4-5-30(37)29-18-24-16-21(9-13-28(24)35-29)20-8-11-26-22(15-20)6-7-23-17-25(34)10-12-27(23)26;1-31(2,3)36-30(35)34-14-4-5-29(34)28-18-23-16-20(9-13-27(23)33-28)19-8-11-25-21(15-19)6-7-22-17-24(32)10-12-26(22)25;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;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4(2)5(6(9)10)8-7(11)12-3/h5-7,10-11,16-21,24-26,28-29,42-45H,8-9,12-15,22-23,27H2,1-4H3,(H,51,53)(H,54,60)(H,55,61);13-18,21-23,25-26,38-40H,7-12,19-20,24H2,1-6H3,(H,46,48)(H,49,53);8-13,15-17,19,30-31H,4-7,14,18H2,1-3H3,(H,36,39);8-13,15-17,29H,4-7,14,18H2,1-3H3;10-11,13,19H,8-9,12,14H2,1-7H3;6-7,9,15H,4-5,8,10H2,1-3H3;3-8H,1-2H2;8,11H,4-7H2,1-3H3;2-6,8H,1H3,(H,11,14)(H,12,13);4-5H,1-3H3,(H,8,11)(H,9,10)/t42-,43-,44-,45+;38-,39-,40-;30-,31-;29-;19-;15-;;11-;8-;5-/m000000.010/s1
InChIKeyFJMPZGAZLFHOKC-KNHOSPPCSA-N
MW4564.28 g/mol
LogP50.20
Rot. Bonds34

About tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158051155) has the molecular formula C243H277BBr6N26O32 and a molecular weight of 4564.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID158051155
Molecular FormulaC243H277BBr6N26O32
Molecular Weight4564.28 g/mol
Exact Mass4555.60
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESBrc1ccc2c(c1)CCc1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Br)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)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.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C50H53N7O6.C45H52N6O5.C33H34BrN3O3.C31H31BrN2O2.C23H33BN2O4.C17H21BrN2O2.C14H10Br2.C13H19BrN2O2.C10H11NO4.C7H13NO4/c1-29(2)44(54-49(60)62-3)47(58)56-22-8-12-42(56)40-27-36-25-32(18-21-39(36)52-40)31-16-19-37-33(24-31)14-15-34-26-35(17-20-38(34)37)41-28-51-46(53-41)43-13-9-23-57(43)48(59)45(55-50(61)63-4)30-10-6-5-7-11-30;1-26(2)40(49-43(53)55-6)42(52)50-19-7-9-38(50)36-24-32-22-28(15-18-35(32)47-36)27-13-16-33-29(21-27)11-12-30-23-31(14-17-34(30)33)37-25-46-41(48-37)39-10-8-20-51(39)44(54)56-45(3,4)5;1-19(2)31(36-33(39)40-3)32(38)37-14-4-5-30(37)29-18-24-16-21(9-13-28(24)35-29)20-8-11-26-22(15-20)6-7-23-17-25(34)10-12-27(23)26;1-31(2,3)36-30(35)34-14-4-5-29(34)28-18-23-16-20(9-13-27(23)33-28)19-8-11-25-21(15-19)6-7-22-17-24(32)10-12-26(22)25;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;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4(2)5(6(9)10)8-7(11)12-3/h5-7,10-11,16-21,24-26,28-29,42-45H,8-9,12-15,22-23,27H2,1-4H3,(H,51,53)(H,54,60)(H,55,61);13-18,21-23,25-26,38-40H,7-12,19-20,24H2,1-6H3,(H,46,48)(H,49,53);8-13,15-17,19,30-31H,4-7,14,18H2,1-3H3,(H,36,39);8-13,15-17,29H,4-7,14,18H2,1-3H3;10-11,13,19H,8-9,12,14H2,1-7H3;6-7,9,15H,4-5,8,10H2,1-3H3;3-8H,1-2H2;8,11H,4-7H2,1-3H3;2-6,8H,1H3,(H,11,14)(H,12,13);4-5H,1-3H3,(H,8,11)(H,9,10)/t42-,43-,44-,45+;38-,39-,40-;30-,31-;29-;19-;15-;;11-;8-;5-/m000000.010/s1
InChIKeyFJMPZGAZLFHOKC-KNHOSPPCSA-N
XLogP50.20
TPSA695.86 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004564.28
LogP ≤ 550.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Analyze tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 158051155) is tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is Brc1ccc2c(c1)CCc1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Br)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)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.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(Br)ccc3-4)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FJMPZGAZLFHOKC-KNHOSPPCSA-N. The full InChI is InChI=1S/C50H53N7O6.C45H52N6O5.C33H34BrN3O3.C31H31BrN2O2.C23H33BN2O4.C17H21BrN2O2.C14H10Br2.C13H19BrN2O2.C10H11NO4.C7H13NO4/c1-29(2)44(54-49(60)62-3)47(58)56-22-8-12-42(56)40-27-36-25-32(18-21-39(36)52-40)31-16-19-37-33(24-31)14-15-34-26-35(17-20-38(34)37)41-28-51-46(53-41)43-13-9-23-57(43)48(59)45(55-50(61)63-4)30-10-6-5-7-11-30;1-26(2)40(49-43(53)55-6)42(52)50-19-7-9-38(50)36-24-32-22-28(15-18-35(32)47-36)27-13-16-33-29(21-27)11-12-30-23-31(14-17-34(30)33)37-25-46-41(48-37)39-10-8-20-51(39)44(54)56-45(3,4)5;1-19(2)31(36-33(39)40-3)32(38)37-14-4-5-30(37)29-18-24-16-21(9-13-28(24)35-29)20-8-11-26-22(15-20)6-7-23-17-25(34)10-12-27(23)26;1-31(2,3)36-30(35)34-14-4-5-29(34)28-18-23-16-20(9-13-27(23)33-28)19-8-11-25-21(15-19)6-7-22-17-24(32)10-12-26(22)25;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;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4(2)5(6(9)10)8-7(11)12-3/h5-7,10-11,16-21,24-26,28-29,42-45H,8-9,12-15,22-23,27H2,1-4H3,(H,51,53)(H,54,60)(H,55,61);13-18,21-23,25-26,38-40H,7-12,19-20,24H2,1-6H3,(H,46,48)(H,49,53);8-13,15-17,19,30-31H,4-7,14,18H2,1-3H3,(H,36,39);8-13,15-17,29H,4-7,14,18H2,1-3H3;10-11,13,19H,8-9,12,14H2,1-7H3;6-7,9,15H,4-5,8,10H2,1-3H3;3-8H,1-2H2;8,11H,4-7H2,1-3H3;2-6,8H,1H3,(H,11,14)(H,12,13);4-5H,1-3H3,(H,8,11)(H,9,10)/t42-,43-,44-,45+;38-,39-,40-;30-,31-;29-;19-;15-;;11-;8-;5-/m000000.010/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 4564.28 g/mol, XLogP of 50.20, 34 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(4-bromo-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-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;2,7-dibromo-9,10-dihydrophenanthrene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158051155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).