lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate

C137H157BBrLiN13NaO27 — CID 162096696

IUPAClithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate
SMILESCC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.COC(=O)c1cc(Br)c2ccn(C)c2c1.Cn1ccc2c(-c3cccc(CNC(=O)OC(C)(C)C)c3)cc(C(=O)O)cc21.O.[Li+].[Na+].[OH-].[OH-]
InChIInChI=1S/C32H35N3O5.C27H27N3O3.C23H26N2O4.C22H24N2O4.C12H18BNO4.C11H10BrNO2.C10H13NO2.Li.Na.3H2O/c1-6-39-29(36)19-23-11-7-8-13-27(23)34-30(37)24-17-26(25-14-15-35(5)28(25)18-24)22-12-9-10-21(16-22)20-33-31(38)40-32(2,3)4;1-3-33-26(31)16-20-8-4-5-10-24(20)29-27(32)21-14-23(19-9-6-7-18(13-19)17-28)22-11-12-30(2)25(22)15-21;1-23(2,3)29-22(27)24-14-15-7-6-8-16(11-15)19-12-17(21(26)28-5)13-20-18(19)9-10-25(20)4;1-22(2,3)28-21(27)23-13-14-6-5-7-15(10-14)18-11-16(20(25)26)12-19-17(18)8-9-24(19)4;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-13-4-3-8-9(12)5-7(6-10(8)13)11(14)15-2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;;;;/h7-18H,6,19-20H2,1-5H3,(H,33,38)(H,34,37);4-15H,3,16-17,28H2,1-2H3,(H,29,32);6-13H,14H2,1-5H3,(H,24,27);5-12H,13H2,1-4H3,(H,23,27)(H,25,26);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,1-2H3;3-6H,2,7,11H2,1H3;;;3*1H2/q;;;;;;;2*+1;;;/p-2
InChIKeyQBXHSYFNBCFEGQ-UHFFFAOYSA-L
MW2538.47 g/mol
LogP17.44
Rot. Bonds30

About lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate

lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate (PubChem CID 162096696) has the molecular formula C137H157BBrLiN13NaO27 and a molecular weight of 2538.47 g/mol. Its IUPAC name is lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate.

Molecular Properties

Compound Namelithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate
PubChem CID162096696
Molecular FormulaC137H157BBrLiN13NaO27
Molecular Weight2538.47 g/mol
Exact Mass2536.06
IUPAC Namelithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate
SMILESCC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.COC(=O)c1cc(Br)c2ccn(C)c2c1.Cn1ccc2c(-c3cccc(CNC(=O)OC(C)(C)C)c3)cc(C(=O)O)cc21.O.[Li+].[Na+].[OH-].[OH-]
InChIInChI=1S/C32H35N3O5.C27H27N3O3.C23H26N2O4.C22H24N2O4.C12H18BNO4.C11H10BrNO2.C10H13NO2.Li.Na.3H2O/c1-6-39-29(36)19-23-11-7-8-13-27(23)34-30(37)24-17-26(25-14-15-35(5)28(25)18-24)22-12-9-10-21(16-22)20-33-31(38)40-32(2,3)4;1-3-33-26(31)16-20-8-4-5-10-24(20)29-27(32)21-14-23(19-9-6-7-18(13-19)17-28)22-11-12-30(2)25(22)15-21;1-23(2,3)29-22(27)24-14-15-7-6-8-16(11-15)19-12-17(21(26)28-5)13-20-18(19)9-10-25(20)4;1-22(2,3)28-21(27)23-13-14-6-5-7-15(10-14)18-11-16(20(25)26)12-19-17(18)8-9-24(19)4;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-13-4-3-8-9(12)5-7(6-10(8)13)11(14)15-2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;;;;/h7-18H,6,19-20H2,1-5H3,(H,33,38)(H,34,37);4-15H,3,16-17,28H2,1-2H3,(H,29,32);6-13H,14H2,1-5H3,(H,24,27);5-12H,13H2,1-4H3,(H,23,27)(H,25,26);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,1-2H3;3-6H,2,7,11H2,1H3;;;3*1H2/q;;;;;;;2*+1;;;/p-2
InChIKeyQBXHSYFNBCFEGQ-UHFFFAOYSA-L
XLogP17.44
TPSA588.97 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.47
LogP ≤ 517.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate?
The IUPAC name of lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate (CID 162096696) is lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate.
What is the SMILES notation for lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate?
The canonical SMILES for lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate is CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.COC(=O)c1cc(Br)c2ccn(C)c2c1.Cn1ccc2c(-c3cccc(CNC(=O)OC(C)(C)C)c3)cc(C(=O)O)cc21.O.[Li+].[Na+].[OH-].[OH-].
What is the InChIKey of lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate?
The InChIKey is QBXHSYFNBCFEGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H35N3O5.C27H27N3O3.C23H26N2O4.C22H24N2O4.C12H18BNO4.C11H10BrNO2.C10H13NO2.Li.Na.3H2O/c1-6-39-29(36)19-23-11-7-8-13-27(23)34-30(37)24-17-26(25-14-15-35(5)28(25)18-24)22-12-9-10-21(16-22)20-33-31(38)40-32(2,3)4;1-3-33-26(31)16-20-8-4-5-10-24(20)29-27(32)21-14-23(19-9-6-7-18(13-19)17-28)22-11-12-30(2)25(22)15-21;1-23(2,3)29-22(27)24-14-15-7-6-8-16(11-15)19-12-17(21(26)28-5)13-20-18(19)9-10-25(20)4;1-22(2,3)28-21(27)23-13-14-6-5-7-15(10-14)18-11-16(20(25)26)12-19-17(18)8-9-24(19)4;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-13-4-3-8-9(12)5-7(6-10(8)13)11(14)15-2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;;;;/h7-18H,6,19-20H2,1-5H3,(H,33,38)(H,34,37);4-15H,3,16-17,28H2,1-2H3,(H,29,32);6-13H,14H2,1-5H3,(H,24,27);5-12H,13H2,1-4H3,(H,23,27)(H,25,26);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,1-2H3;3-6H,2,7,11H2,1H3;;;3*1H2/q;;;;;;;2*+1;;;/p-2.
What are the key properties of lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate?
lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate has a molecular weight of 2538.47 g/mol, XLogP of 17.44, 30 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindole-6-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;methyl 4-bromo-1-methylindole-6-carboxylate;methyl 1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylate;1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide;hydrate is sourced from PubChem (CID 162096696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).