lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride

C134H153BBr4Cl2LiN8NaO32S6 — CID 167620777

About lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride

lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride (PubChem CID 167620777) has the molecular formula C134H153BBr4Cl2LiN8NaO32S6 and a molecular weight of 3011.39 g/mol. Its IUPAC name is lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride
• PubChem CID: 167620777
• Molecular Formula: C134H153BBr4Cl2LiN8NaO32S6
• Molecular Weight: 3011.39 g/mol
• Exact Mass: 3004.52
• IUPAC Name: lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride
• SMILES: CC(C)S(=O)(=O)Cl.CC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC(C)S(=O)(=O)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.[H-].[Li+].[Na+].[OH-]
• InChI: InChI=1S/C29H32N2O5S.C27H28N2O5S.C22H24BrNO5S.C13H14BrNO4S.C12H14BrNO3S.C11H9BrO2.C10H12O3.C7H10BNO2.C3H7ClO2S.ClH.Li.Na.H2O.H/c1-4-35-29(32)17-24-9-5-6-11-28(24)36-19-22-15-26(23-10-7-8-21(14-23)18-30)25-12-13-31(27(25)16-22)37(33,34)20(2)3;1-18(2)35(32,33)29-11-10-23-24(21-8-5-6-19(12-21)16-28)13-20(14-25(23)29)17-34-26-9-4-3-7-22(26)15-27(30)31;1-4-28-22(25)13-17-7-5-6-8-21(17)29-14-16-11-19(23)18-9-10-24(20(18)12-16)30(26,27)15(2)3;1-8(2)20(17,18)15-5-4-10-11(14)6-9(7-12(10)15)13(16)19-3;1-8(2)18(16,17)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-3(2)7(4,5)6;;;;;/h5-16,20H,4,17-19,30H2,1-3H3;3-14,18H,15-17,28H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;3H,1-2H3;1H;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
• InChIKey: CADTYMBPEAOXQH-UHFFFAOYSA-M
• XLogP: 17.99
• TPSA: 614.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3011.39
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride?

The IUPAC name of lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride (CID 167620777) is lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride.

What is the SMILES notation for lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride?

The canonical SMILES for lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride is CC(C)S(=O)(=O)Cl.CC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC(C)S(=O)(=O)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.[H-].[Li+].[Na+].[OH-].

What is the InChIKey of lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride?

The InChIKey is CADTYMBPEAOXQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N2O5S.C27H28N2O5S.C22H24BrNO5S.C13H14BrNO4S.C12H14BrNO3S.C11H9BrO2.C10H12O3.C7H10BNO2.C3H7ClO2S.ClH.Li.Na.H2O.H/c1-4-35-29(32)17-24-9-5-6-11-28(24)36-19-22-15-26(23-10-7-8-21(14-23)18-30)25-12-13-31(27(25)16-22)37(33,34)20(2)3;1-18(2)35(32,33)29-11-10-23-24(21-8-5-6-19(12-21)16-28)13-20(14-25(23)29)17-34-26-9-4-3-7-22(26)15-27(30)31;1-4-28-22(25)13-17-7-5-6-8-21(17)29-14-16-11-19(23)18-9-10-24(20(18)12-16)30(26,27)15(2)3;1-8(2)20(17,18)15-5-4-10-11(14)6-9(7-12(10)15)13(16)19-3;1-8(2)18(16,17)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-3(2)7(4,5)6;;;;;/h5-16,20H,4,17-19,30H2,1-3H3;3-14,18H,15-17,28H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;3H,1-2H3;1H;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride?

lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride has a molecular weight of 3011.39 g/mol, XLogP of 17.99, 40 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-propan-2-ylsulfonylindole-6-carboxylate;propane-2-sulfonyl chloride;hydroxide;hydrochloride is sourced from PubChem (CID 167620777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).