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

C82H87BBrClF3LiN6O12 — CID 158204059

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

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride (PubChem CID 158204059) has the molecular formula C82H87BBrClF3LiN6O12 and a molecular weight of 1538.73 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 158204059
• Molecular Formula: C82H87BBrClF3LiN6O12
• Molecular Weight: 1538.73 g/mol
• Exact Mass: 1536.55
• IUPAC Name: lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C)c3c2)c1.Cl.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
• InChI: InChI=1S/C28H29FN2O3.C26H25FN2O3.C21H22BrNO3.C7H9BFNO2.ClH.Li.H2O/c1-4-33-27(32)15-20-9-8-18(2)12-26(20)34-17-19-13-24(22-10-11-31(3)25(22)14-19)23-7-5-6-21(16-30)28(23)29;1-16-6-7-18(13-25(30)31)24(10-16)32-15-17-11-22(20-8-9-29(2)23(20)12-17)21-5-3-4-19(14-28)26(21)27;1-4-25-21(24)12-16-6-5-14(2)9-20(16)26-13-15-10-18(22)17-7-8-23(3)19(17)11-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h5-14H,4,15-17,30H2,1-3H3;3-12H,13-15,28H2,1-2H3,(H,30,31);5-11H,4,12-13H2,1-3H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: ITMKNUWGIOFIJI-UHFFFAOYSA-M
• XLogP: 11.54
• TPSA: 280.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.73
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride (CID 158204059) is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride.

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

The canonical SMILES for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C)c3c2)c1.Cl.NCc1cccc(B(O)O)c1F.[Li+].[OH-].

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

The InChIKey is ITMKNUWGIOFIJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29FN2O3.C26H25FN2O3.C21H22BrNO3.C7H9BFNO2.ClH.Li.H2O/c1-4-33-27(32)15-20-9-8-18(2)12-26(20)34-17-19-13-24(22-10-11-31(3)25(22)14-19)23-7-5-6-21(16-30)28(23)29;1-16-6-7-18(13-25(30)31)24(10-16)32-15-17-11-22(20-8-9-29(2)23(20)12-17)21-5-3-4-19(14-28)26(21)27;1-4-25-21(24)12-16-6-5-14(2)9-20(16)26-13-15-10-18(22)17-7-8-23(3)19(17)11-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h5-14H,4,15-17,30H2,1-3H3;3-12H,13-15,28H2,1-2H3,(H,30,31);5-11H,4,12-13H2,1-3H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1.

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

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1538.73 g/mol, XLogP of 11.54, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158204059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).