sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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

C122H150B3BrClN10NaO19 — CID 159002859

About sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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

sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 159002859) has the molecular formula C122H150B3BrClN10NaO19 and a molecular weight of 2231.38 g/mol. Its IUPAC name is sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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: sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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: 159002859
• Molecular Formula: C122H150B3BrClN10NaO19
• Molecular Weight: 2231.38 g/mol
• Exact Mass: 2229.01
• IUPAC Name: sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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: CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.NCc1cc(Cl)ccn1.[Na+].[OH-]
• InChI: InChI=1S/C28H36BNO5.C28H31N3O3.C26H27N3O3.C22H24BrNO3.C12H24B2O4.C6H7ClN2.Na.H2O/c1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-15-23(29-34-27(4,5)28(6,7)35-29)22-13-14-30(19(2)3)24(22)16-20;1-4-33-28(32)16-22-7-5-6-8-27(22)34-18-20-13-25(21-9-11-30-23(15-21)17-29)24-10-12-31(19(2)3)26(24)14-20;1-17(2)29-10-8-22-23(19-7-9-28-21(13-19)15-27)11-18(12-24(22)29)16-32-25-6-4-3-5-20(25)14-26(30)31;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;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;;/h9-16,19H,8,17-18H2,1-7H3;5-15,19H,4,16-18,29H2,1-3H3;3-13,17H,14-16,27H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;1-8H3;1-3H,4,8H2;;1H2/q;;;;;;+1;/p-1
• InChIKey: JROAWHSCOPUDNV-UHFFFAOYSA-M
• XLogP: 21.52
• TPSA: 374.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.38
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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 sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 159002859) is sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.NCc1cc(Cl)ccn1.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 JROAWHSCOPUDNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36BNO5.C28H31N3O3.C26H27N3O3.C22H24BrNO3.C12H24B2O4.C6H7ClN2.Na.H2O/c1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-15-23(29-34-27(4,5)28(6,7)35-29)22-13-14-30(19(2)3)24(22)16-20;1-4-33-28(32)16-22-7-5-6-8-27(22)34-18-20-13-25(21-9-11-30-23(15-21)17-29)24-10-12-31(19(2)3)26(24)14-20;1-17(2)29-10-8-22-23(19-7-9-28-21(13-19)15-27)11-18(12-24(22)29)16-32-25-6-4-3-5-20(25)14-26(30)31;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;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;;/h9-16,19H,8,17-18H2,1-7H3;5-15,19H,4,16-18,29H2,1-3H3;3-13,17H,14-16,27H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;1-8H3;1-3H,4,8H2;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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?

sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 2231.38 g/mol, XLogP of 21.52, 34 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[1-propan-2-yl-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 159002859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).