lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride

C122H110BBr4ClILiN6O19 — CID 158345642

IUPAClithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OC(=O)c1cc(-c2cccc(CN)c2)c2ccn(-c3ccccc3)c2c1.CCOC(=O)Cc1ccccc1OC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.Cl.Ic1ccccc1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2ccn(-c3ccccc3)c2c1.[Li+].[OH-]
InChIInChI=1S/C32H28N2O4.C25H20BrNO4.C16H12BrNO2.C15H12BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C6H5I.ClH.Li.H2O/c1-2-37-31(35)20-24-10-6-7-14-30(24)38-32(36)25-18-28(23-11-8-9-22(17-23)21-33)27-15-16-34(29(27)19-25)26-12-4-3-5-13-26;1-2-30-24(28)16-17-8-6-7-11-23(17)31-25(29)18-14-21(26)20-12-13-27(22(20)15-18)19-9-4-3-5-10-19;1-20-16(19)11-9-14(17)13-7-8-18(15(13)10-11)12-5-3-2-4-6-12;16-14-8-11(10-18)9-15-13(14)6-7-17(15)12-4-2-1-3-5-12;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;7-6-4-2-1-3-5-6;;;/h3-19H,2,20-21,33H2,1H3;3-15H,2,16H2,1H3;2-10H,1H3;1-9,18H,10H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1-5H;1H;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyLXESHEAOAMUXDC-UHFFFAOYSA-M
MW2463.97 g/mol
LogP22.53
Rot. Bonds24

About lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride

lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride (PubChem CID 158345642) has the molecular formula C122H110BBr4ClILiN6O19 and a molecular weight of 2463.97 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride
PubChem CID158345642
Molecular FormulaC122H110BBr4ClILiN6O19
Molecular Weight2463.97 g/mol
Exact Mass2458.35
IUPAC Namelithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OC(=O)c1cc(-c2cccc(CN)c2)c2ccn(-c3ccccc3)c2c1.CCOC(=O)Cc1ccccc1OC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.Cl.Ic1ccccc1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2ccn(-c3ccccc3)c2c1.[Li+].[OH-]
InChIInChI=1S/C32H28N2O4.C25H20BrNO4.C16H12BrNO2.C15H12BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C6H5I.ClH.Li.H2O/c1-2-37-31(35)20-24-10-6-7-14-30(24)38-32(36)25-18-28(23-11-8-9-22(17-23)21-33)27-15-16-34(29(27)19-25)26-12-4-3-5-13-26;1-2-30-24(28)16-17-8-6-7-11-23(17)31-25(29)18-14-21(26)20-12-13-27(22(20)15-18)19-9-4-3-5-10-19;1-20-16(19)11-9-14(17)13-7-8-18(15(13)10-11)12-5-3-2-4-6-12;16-14-8-11(10-18)9-15-13(14)6-7-17(15)12-4-2-1-3-5-12;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;7-6-4-2-1-3-5-6;;;/h3-19H,2,20-21,33H2,1H3;3-15H,2,16H2,1H3;2-10H,1H3;1-9,18H,10H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1-5H;1H;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyLXESHEAOAMUXDC-UHFFFAOYSA-M
XLogP22.53
TPSA366.78 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.97
LogP ≤ 522.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride?
The IUPAC name of lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride (CID 158345642) is lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride?
The canonical SMILES for lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OC(=O)c1cc(-c2cccc(CN)c2)c2ccn(-c3ccccc3)c2c1.CCOC(=O)Cc1ccccc1OC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.Cl.Ic1ccccc1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2ccn(-c3ccccc3)c2c1.[Li+].[OH-].
What is the InChIKey of lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride?
The InChIKey is LXESHEAOAMUXDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N2O4.C25H20BrNO4.C16H12BrNO2.C15H12BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C6H5I.ClH.Li.H2O/c1-2-37-31(35)20-24-10-6-7-14-30(24)38-32(36)25-18-28(23-11-8-9-22(17-23)21-33)27-15-16-34(29(27)19-25)26-12-4-3-5-13-26;1-2-30-24(28)16-17-8-6-7-11-23(17)31-25(29)18-14-21(26)20-12-13-27(22(20)15-18)19-9-4-3-5-10-19;1-20-16(19)11-9-14(17)13-7-8-18(15(13)10-11)12-5-3-2-4-6-12;16-14-8-11(10-18)9-15-13(14)6-7-17(15)12-4-2-1-3-5-12;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;7-6-4-2-1-3-5-6;;;/h3-19H,2,20-21,33H2,1H3;3-15H,2,16H2,1H3;2-10H,1H3;1-9,18H,10H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1-5H;1H;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride?
lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride has a molecular weight of 2463.97 g/mol, XLogP of 22.53, 24 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride is sourced from PubChem (CID 158345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).