lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride

C99H106BBr2ClLiN7O16 — CID 157062549

About lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride

lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride (PubChem CID 157062549) has the molecular formula C99H106BBr2ClLiN7O16 and a molecular weight of 1862.98 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride
• PubChem CID: 157062549
• Molecular Formula: C99H106BBr2ClLiN7O16
• Molecular Weight: 1862.98 g/mol
• Exact Mass: 1859.60
• IUPAC Name: lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C)c2c1.Cl.Cn1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.Cn1ccc2c(Br)cc(CO)cc21.NCc1cccc(B(O)O)c1.[Li+].[OH-]
• InChI: InChI=1S/C27H28N2O3.C25H24N2O3.C20H20BrNO3.C10H10BrNO.C10H12O3.C7H10BNO2.ClH.Li.H2O/c1-3-31-27(30)16-22-8-4-5-10-26(22)32-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(2)25(23)15-20;1-27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-30-24-8-3-2-6-20(24)14-25(28)29;1-3-24-20(23)12-15-6-4-5-7-19(15)25-13-14-10-17(21)16-8-9-22(2)18(16)11-14;1-12-3-2-8-9(11)4-7(6-13)5-10(8)12;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;;;/h4-15H,3,16-18,28H2,1-2H3;2-13H,14-16,26H2,1H3,(H,28,29);4-11H,3,12-13H2,1-2H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1
• InChIKey: VDRVDJGCDGLOOR-UHFFFAOYSA-M
• XLogP: 14.13
• TPSA: 352.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1862.98
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride (CID 157062549) is lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride?

The canonical SMILES for lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C)c2c1.Cl.Cn1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.Cn1ccc2c(Br)cc(CO)cc21.NCc1cccc(B(O)O)c1.[Li+].[OH-].

What is the InChIKey of lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride?

The InChIKey is VDRVDJGCDGLOOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N2O3.C25H24N2O3.C20H20BrNO3.C10H10BrNO.C10H12O3.C7H10BNO2.ClH.Li.H2O/c1-3-31-27(30)16-22-8-4-5-10-26(22)32-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(2)25(23)15-20;1-27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-30-24-8-3-2-6-20(24)14-25(28)29;1-3-24-20(23)12-15-6-4-5-7-19(15)25-13-14-10-17(21)16-8-9-22(2)18(16)11-14;1-12-3-2-8-9(11)4-7(6-13)5-10(8)12;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;;;/h4-15H,3,16-18,28H2,1-2H3;2-13H,14-16,26H2,1H3,(H,28,29);4-11H,3,12-13H2,1-2H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride?

lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride has a molecular weight of 1862.98 g/mol, XLogP of 14.13, 27 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride is sourced from PubChem (CID 157062549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).