lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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

C122H142B3BrClLiN10O27S4 — CID 158821828

About lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 (PubChem CID 158821828) has the molecular formula C122H142B3BrClLiN10O27S4 and a molecular weight of 2463.52 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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
• PubChem CID: 158821828
• Molecular Formula: C122H142B3BrClLiN10O27S4
• Molecular Weight: 2463.52 g/mol
• Exact Mass: 2460.82
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)ccn1.NCc1cc(Cl)ccn1.[Li+].[OH-]
• InChI: InChI=1S/C28H34BNO7S.C28H29N3O5S.C26H25N3O5S.C22H22BrNO5S.C12H24B2O4.C6H7ClN2.Li.H2O/c1-6-34-26(31)17-20-9-7-8-10-25(20)35-18-19-15-23(29-36-27(2,3)28(4,5)37-29)22-13-14-30(24(22)16-19)38(32,33)21-11-12-21;1-2-35-28(32)16-21-5-3-4-6-27(21)36-18-19-13-25(20-9-11-30-22(15-20)17-29)24-10-12-31(26(24)14-19)37(33,34)23-7-8-23;27-15-20-13-18(7-9-28-20)23-11-17(16-34-25-4-2-1-3-19(25)14-26(30)31)12-24-22(23)8-10-29(24)35(32,33)21-5-6-21;1-2-28-22(25)13-16-5-3-4-6-21(16)29-14-15-11-19(23)18-9-10-24(20(18)12-15)30(26,27)17-7-8-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;;/h7-10,13-16,21H,6,11-12,17-18H2,1-5H3;3-6,9-15,23H,2,7-8,16-18,29H2,1H3;1-4,7-13,21H,5-6,14-16,27H2,(H,30,31);3-6,9-12,17H,2,7-8,13-14H2,1H3;1-8H3;1-3H,4,8H2;;1H2/q;;;;;;+1;/p-1
• InChIKey: IVYTVEYWKGNQJV-UHFFFAOYSA-M
• XLogP: 16.56
• TPSA: 511.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2463.52
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 (CID 158821828) is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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.

What is the SMILES notation for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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?

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)ccn1.NCc1cc(Cl)ccn1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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?

The InChIKey is IVYTVEYWKGNQJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34BNO7S.C28H29N3O5S.C26H25N3O5S.C22H22BrNO5S.C12H24B2O4.C6H7ClN2.Li.H2O/c1-6-34-26(31)17-20-9-7-8-10-25(20)35-18-19-15-23(29-36-27(2,3)28(4,5)37-29)22-13-14-30(24(22)16-19)38(32,33)21-11-12-21;1-2-35-28(32)16-21-5-3-4-6-27(21)36-18-19-13-25(20-9-11-30-22(15-20)17-29)24-10-12-31(26(24)14-19)37(33,34)23-7-8-23;27-15-20-13-18(7-9-28-20)23-11-17(16-34-25-4-2-1-3-19(25)14-26(30)31)12-24-22(23)8-10-29(24)35(32,33)21-5-6-21;1-2-28-22(25)13-16-5-3-4-6-21(16)29-14-15-11-19(23)18-9-10-24(20(18)12-15)30(26,27)17-7-8-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;;/h7-10,13-16,21H,6,11-12,17-18H2,1-5H3;3-6,9-15,23H,2,7-8,16-18,29H2,1H3;1-4,7-13,21H,5-6,14-16,27H2,(H,30,31);3-6,9-12,17H,2,7-8,13-14H2,1H3;1-8H3;1-3H,4,8H2;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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?

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 has a molecular weight of 2463.52 g/mol, XLogP of 16.56, 38 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-cyclopropylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 is sourced from PubChem (CID 158821828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).