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

C88H99BBrClF3LiN6O12 — CID 157197472

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

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride (PubChem CID 157197472) has the molecular formula C88H99BBrClF3LiN6O12 and a molecular weight of 1622.89 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 157197472
• Molecular Formula: C88H99BBrClF3LiN6O12
• Molecular Weight: 1622.89 g/mol
• Exact Mass: 1620.64
• IUPAC Name: lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2ccn(C(C)C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C(C)C)c3c2)c1.Cl.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
• InChI: InChI=1S/C30H33FN2O3.C28H29FN2O3.C23H26BrNO3.C7H9BFNO2.ClH.Li.H2O/c1-5-35-29(34)16-22-10-9-20(4)13-28(22)36-18-21-14-26(25-8-6-7-23(17-32)30(25)31)24-11-12-33(19(2)3)27(24)15-21;1-17(2)31-10-9-22-24(23-6-4-5-21(15-30)28(23)29)12-19(13-25(22)31)16-34-26-11-18(3)7-8-20(26)14-27(32)33;1-5-27-23(26)13-18-7-6-16(4)10-22(18)28-14-17-11-20(24)19-8-9-25(15(2)3)21(19)12-17;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h6-15,19H,5,16-18,32H2,1-4H3;4-13,17H,14-16,30H2,1-3H3,(H,32,33);6-12,15H,5,13-14H2,1-4H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: RRJQIGWWXNETAI-UHFFFAOYSA-M
• XLogP: 14.67
• TPSA: 280.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.89
LogP ≤ 5	14.67
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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride (CID 157197472) is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2ccn(C(C)C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C(C)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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride?

The InChIKey is RRJQIGWWXNETAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33FN2O3.C28H29FN2O3.C23H26BrNO3.C7H9BFNO2.ClH.Li.H2O/c1-5-35-29(34)16-22-10-9-20(4)13-28(22)36-18-21-14-26(25-8-6-7-23(17-32)30(25)31)24-11-12-33(19(2)3)27(24)15-21;1-17(2)31-10-9-22-24(23-6-4-5-21(15-30)28(23)29)12-19(13-25(22)31)16-34-26-11-18(3)7-8-20(26)14-27(32)33;1-5-27-23(26)13-18-7-6-16(4)10-22(18)28-14-17-11-20(24)19-8-9-25(15(2)3)21(19)12-17;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h6-15,19H,5,16-18,32H2,1-4H3;4-13,17H,14-16,30H2,1-3H3,(H,32,33);6-12,15H,5,13-14H2,1-4H3;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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride?

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1622.89 g/mol, XLogP of 14.67, 26 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-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 157197472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).