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

C130H164BCl2F4LiN10O17S2 — CID 158265105

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

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride (PubChem CID 158265105) has the molecular formula C130H164BCl2F4LiN10O17S2 and a molecular weight of 2367.58 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
• PubChem CID: 158265105
• Molecular Formula: C130H164BCl2F4LiN10O17S2
• Molecular Weight: 2367.58 g/mol
• Exact Mass: 2365.13
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
• SMILES: C.C.C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3cc(F)ccc3CC(=O)O)cc21.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.Cl.[Li+].[OH-]
• InChI: InChI=1S/C33H39FN2O4S.C28H35BFNO5.C28H30FN3O3.C26H26FN3O3.C11H16ClNOS.4CH4.ClH.Li.H2O/c1-7-39-32(37)19-25-8-9-26(34)20-31(25)40-21-23-16-29(28-11-14-36(22(2)3)30(28)17-23)24-10-13-35-27(18-24)12-15-41(38)33(4,5)6;1-8-33-26(32)15-20-9-10-21(30)16-25(20)34-17-19-13-23(29-35-27(4,5)28(6,7)36-29)22-11-12-31(18(2)3)24(22)14-19;1-4-34-28(33)14-21-5-6-22(29)15-27(21)35-17-19-11-25(20-7-9-31-23(13-20)16-30)24-8-10-32(18(2)3)26(24)12-19;1-16(2)30-8-6-22-23(18-5-7-29-21(11-18)14-28)9-17(10-24(22)30)15-33-25-13-20(27)4-3-19(25)12-26(31)32;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;;;;;;/h8-11,13-14,16-18,20,22H,7,12,15,19,21H2,1-6H3;9-14,16,18H,8,15,17H2,1-7H3;5-13,15,18H,4,14,16-17,30H2,1-3H3;3-11,13,16H,12,14-15,28H2,1-2H3,(H,31,32);4,6,8H,5,7H2,1-3H3;4*1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/t41-;;;;15-;;;;;;;/m1...1......./s1
• InChIKey: SOGOVLKFFGQEAZ-ZAWGXXLDSA-M
• XLogP: 25.82
• TPSA: 359.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 39
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.58
LogP ≤ 5	25.82
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)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride (CID 158265105) is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride.

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

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride is C.C.C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3cc(F)ccc3CC(=O)O)cc21.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.Cl.[Li+].[OH-].

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

The InChIKey is SOGOVLKFFGQEAZ-ZAWGXXLDSA-M. The full InChI is InChI=1S/C33H39FN2O4S.C28H35BFNO5.C28H30FN3O3.C26H26FN3O3.C11H16ClNOS.4CH4.ClH.Li.H2O/c1-7-39-32(37)19-25-8-9-26(34)20-31(25)40-21-23-16-29(28-11-14-36(22(2)3)30(28)17-23)24-10-13-35-27(18-24)12-15-41(38)33(4,5)6;1-8-33-26(32)15-20-9-10-21(30)16-25(20)34-17-19-13-23(29-35-27(4,5)28(6,7)36-29)22-11-12-31(18(2)3)24(22)14-19;1-4-34-28(33)14-21-5-6-22(29)15-27(21)35-17-19-11-25(20-7-9-31-23(13-20)16-30)24-8-10-32(18(2)3)26(24)12-19;1-16(2)30-8-6-22-23(18-5-7-29-21(11-18)14-28)9-17(10-24(22)30)15-33-25-13-20(27)4-3-19(25)12-26(31)32;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;;;;;;/h8-11,13-14,16-18,20,22H,7,12,15,19,21H2,1-6H3;9-14,16,18H,8,15,17H2,1-7H3;5-13,15,18H,4,14,16-17,30H2,1-3H3;3-11,13,16H,12,14-15,28H2,1-2H3,(H,31,32);4,6,8H,5,7H2,1-3H3;4*1H4;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-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride?

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride has a molecular weight of 2367.58 g/mol, XLogP of 25.82, 39 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)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride is sourced from PubChem (CID 158265105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).