lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride

C150H165B3BrCl2F15LiN11O24S2 — CID 167705847

About lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride (PubChem CID 167705847) has the molecular formula C150H165B3BrCl2F15LiN11O24S2 and a molecular weight of 3045.31 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride
• PubChem CID: 167705847
• Molecular Formula: C150H165B3BrCl2F15LiN11O24S2
• Molecular Weight: 3045.31 g/mol
• Exact Mass: 3042.02
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride
• SMILES: CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(F)(F)F)c2c1.Cl.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C(F)(F)F)ccn1.[Li+].[OH-]
• InChI: InChI=1S/C31H33F3N2O4S.C26H29BF3NO5.C26H24F3N3O3.C24H20F3N3O3.C20H17BrF3NO3.C12H24B2O4.C11H16ClNOS.ClH.Li.H2O/c1-5-39-29(37)19-23-8-6-7-9-28(23)40-20-21-16-26(25-11-14-36(27(25)17-21)31(32,33)34)22-10-13-35-24(18-22)12-15-41(38)30(2,3)4;1-6-33-23(32)15-18-9-7-8-10-22(18)34-16-17-13-20(27-35-24(2,3)25(4,5)36-27)19-11-12-31(21(19)14-17)26(28,29)30;1-2-34-25(33)14-19-5-3-4-6-24(19)35-16-17-11-22(18-7-9-31-20(13-18)15-30)21-8-10-32(23(21)12-17)26(27,28)29;25-24(26,27)30-8-6-19-20(16-5-7-29-18(11-16)13-28)9-15(10-21(19)30)14-33-22-4-2-1-3-17(22)12-23(31)32;1-2-27-19(26)11-14-5-3-4-6-18(14)28-12-13-9-16(21)15-7-8-25(17(15)10-13)20(22,23)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;;/h6-11,13-14,16-18H,5,12,15,19-20H2,1-4H3;7-14H,6,15-16H2,1-5H3;3-13H,2,14-16,30H2,1H3;1-11H,12-14,28H2,(H,31,32);3-10H,2,11-12H2,1H3;1-8H3;4,6,8H,5,7H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t41-;;;;;;15-;;;/m1.....1.../s1
• InChIKey: RDNKBHUQFRILIW-OWIFHAIVSA-M
• XLogP: 30.11
• TPSA: 436.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3045.31
LogP ≤ 5	30.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride (CID 167705847) is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(F)(F)F)c2c1.Cl.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C(F)(F)F)ccn1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?

The InChIKey is RDNKBHUQFRILIW-OWIFHAIVSA-M. The full InChI is InChI=1S/C31H33F3N2O4S.C26H29BF3NO5.C26H24F3N3O3.C24H20F3N3O3.C20H17BrF3NO3.C12H24B2O4.C11H16ClNOS.ClH.Li.H2O/c1-5-39-29(37)19-23-8-6-7-9-28(23)40-20-21-16-26(25-11-14-36(27(25)17-21)31(32,33)34)22-10-13-35-24(18-22)12-15-41(38)30(2,3)4;1-6-33-23(32)15-18-9-7-8-10-22(18)34-16-17-13-20(27-35-24(2,3)25(4,5)36-27)19-11-12-31(21(19)14-17)26(28,29)30;1-2-34-25(33)14-19-5-3-4-6-24(19)35-16-17-11-22(18-7-9-31-20(13-18)15-30)21-8-10-32(23(21)12-17)26(27,28)29;25-24(26,27)30-8-6-19-20(16-5-7-29-18(11-16)13-28)9-15(10-21(19)30)14-33-22-4-2-1-3-17(22)12-23(31)32;1-2-27-19(26)11-14-5-3-4-6-18(14)28-12-13-9-16(21)15-7-8-25(17(15)10-13)20(22,23)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;;/h6-11,13-14,16-18H,5,12,15,19-20H2,1-4H3;7-14H,6,15-16H2,1-5H3;3-13H,2,14-16,30H2,1H3;1-11H,12-14,28H2,(H,31,32);3-10H,2,11-12H2,1H3;1-8H3;4,6,8H,5,7H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t41-;;;;;;15-;;;/m1.....1.../s1.

What are the key properties of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride has a molecular weight of 3045.31 g/mol, XLogP of 30.11, 42 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride is sourced from PubChem (CID 167705847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).