lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

C118H132BCl2F4LiN10O17S2 — CID 158393227

About lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158393227) has the molecular formula C118H132BCl2F4LiN10O17S2 and a molecular weight of 2191.19 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 158393227
• Molecular Formula: C118H132BCl2F4LiN10O17S2
• Molecular Weight: 2191.19 g/mol
• Exact Mass: 2188.88
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cl.Cn1ccc2c(-c3ccnc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.[Li+].[OH-]
• InChI: InChI=1S/C31H35FN2O4S.C26H32BNO5.C26H26FN3O3.C24H22FN3O3.C11H15ClFNOS.ClH.Li.H2O/c1-6-37-29(35)19-22-9-7-8-10-28(22)38-20-21-17-25(23-12-15-34(5)27(23)18-21)24-11-14-33-26(30(24)32)13-16-39(36)31(2,3)4;1-7-30-24(29)16-19-10-8-9-11-23(19)31-17-18-14-21(20-12-13-28(6)22(20)15-18)27-32-25(2,3)26(4,5)33-27;1-3-32-25(31)14-18-6-4-5-7-24(18)33-16-17-12-21(19-9-11-30(2)23(19)13-17)20-8-10-29-22(15-28)26(20)27;1-28-9-7-17-19(18-6-8-27-20(13-26)24(18)25)10-15(11-21(17)28)14-31-22-5-3-2-4-16(22)12-23(29)30;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h7-12,14-15,17-18H,6,13,16,19-20H2,1-5H3;8-15H,7,16-17H2,1-6H3;4-13H,3,14-16,28H2,1-2H3;2-11H,12-14,26H2,1H3,(H,29,30);4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t39-;;;;16-;;;/m1...1.../s1
• InChIKey: SZOXABCJEOOFTL-BRZDPBTMSA-M
• XLogP: 19.10
• TPSA: 359.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.19
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158393227) is lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

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

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cl.Cn1ccc2c(-c3ccnc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.[Li+].[OH-].

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

The InChIKey is SZOXABCJEOOFTL-BRZDPBTMSA-M. The full InChI is InChI=1S/C31H35FN2O4S.C26H32BNO5.C26H26FN3O3.C24H22FN3O3.C11H15ClFNOS.ClH.Li.H2O/c1-6-37-29(35)19-22-9-7-8-10-28(22)38-20-21-17-25(23-12-15-34(5)27(23)18-21)24-11-14-33-26(30(24)32)13-16-39(36)31(2,3)4;1-7-30-24(29)16-19-10-8-9-11-23(19)31-17-18-14-21(20-12-13-28(6)22(20)15-18)27-32-25(2,3)26(4,5)33-27;1-3-32-25(31)14-18-6-4-5-7-24(18)33-16-17-12-21(19-9-11-30(2)23(19)13-17)20-8-10-29-22(15-28)26(20)27;1-28-9-7-17-19(18-6-8-27-20(13-26)24(18)25)10-15(11-21(17)28)14-31-22-5-3-2-4-16(22)12-23(29)30;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h7-12,14-15,17-18H,6,13,16,19-20H2,1-5H3;8-15H,7,16-17H2,1-6H3;4-13H,3,14-16,28H2,1-2H3;2-11H,12-14,26H2,1H3,(H,29,30);4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t39-;;;;16-;;;/m1...1.../s1.

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

lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 2191.19 g/mol, XLogP of 19.10, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158393227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).