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

C76H81BBrClLiN9O12 — CID 159768276

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

lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 159768276) has the molecular formula C76H81BBrClLiN9O12 and a molecular weight of 1445.64 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 159768276
• Molecular Formula: C76H81BBrClLiN9O12
• Molecular Weight: 1445.64 g/mol
• Exact Mass: 1443.51
• IUPAC Name: lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cn1ncc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1.[Li+].[OH-]
• InChI: InChI=1S/C26H27N3O3.C24H23N3O3.C19H19BrN2O3.C7H10BNO2.ClH.Li.H2O/c1-3-31-26(30)14-21-8-4-5-10-25(21)32-17-19-12-22(20-9-6-7-18(11-20)15-27)23-16-28-29(2)24(23)13-19;1-27-22-11-17(15-30-23-8-3-2-6-19(23)12-24(28)29)10-20(21(22)14-26-27)18-7-4-5-16(9-18)13-25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;9-5-6-2-1-3-7(4-6)8(10)11;;;/h4-13,16H,3,14-15,17,27H2,1-2H3;2-11,14H,12-13,15,25H2,1H3,(H,28,29);4-9,11H,3,10,12H2,1-2H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: CFBZQRJVQWXZRL-UHFFFAOYSA-M
• XLogP: 8.38
• TPSA: 319.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.64
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 159768276) is lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

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

The canonical SMILES for lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cn1ncc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)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-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is CFBZQRJVQWXZRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N3O3.C24H23N3O3.C19H19BrN2O3.C7H10BNO2.ClH.Li.H2O/c1-3-31-26(30)14-21-8-4-5-10-25(21)32-17-19-12-22(20-9-6-7-18(11-20)15-27)23-16-28-29(2)24(23)13-19;1-27-22-11-17(15-30-23-8-3-2-6-19(23)12-24(28)29)10-20(21(22)14-26-27)18-7-4-5-16(9-18)13-25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;9-5-6-2-1-3-7(4-6)8(10)11;;;/h4-13,16H,3,14-15,17,27H2,1-2H3;2-11,14H,12-13,15,25H2,1H3,(H,28,29);4-9,11H,3,10,12H2,1-2H3;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-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1445.64 g/mol, XLogP of 8.38, 23 rotatable bonds, 6 hydrogen bond donors, and 20 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-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 159768276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).