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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;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
SMILESCC1(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-]
InChIInChI=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
InChIKeyIVYTVEYWKGNQJV-UHFFFAOYSA-M
MW2463.52 g/mol
LogP16.56
Rot. Bonds38
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).
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Sources
- PubChem CID 158821828 — identifiers, structure, computed properties (public domain)
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