3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde

C114H136BBr2N17O14 — CID 157410444

About 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde

3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde (PubChem CID 157410444) has the molecular formula C114H136BBr2N17O14 and a molecular weight of 2139.07 g/mol. Its IUPAC name is 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde
• PubChem CID: 157410444
• Molecular Formula: C114H136BBr2N17O14
• Molecular Weight: 2139.07 g/mol
• Exact Mass: 2135.89
• IUPAC Name: 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde
• SMILES: CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C2CCCCO2)OC1(C)C.CCOCc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CCCC5)c3c2)c1C.CCOCc1cncc(-c2ccc3c(c2)c(-c2nc4c([nH]2)CCCC4)nn3C2CCCCO2)c1C.CCOCc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C.CCOCc1cncc(Br)c1C.Cc1c(Br)cncc1CO.O=C1CCCCC1=O
• InChI: InChI=1S/C28H33N5O2.C23H25N5O.C22H25N3O3.C19H25BN2O4.C9H12BrNO.C7H8BrNO.C6H8O2/c1-3-34-17-20-15-29-16-22(18(20)2)19-11-12-25-21(14-19)27(32-33(25)26-10-6-7-13-35-26)28-30-23-8-4-5-9-24(23)31-28;1-3-29-13-16-11-24-12-18(14(16)2)15-8-9-19-17(10-15)22(28-27-19)23-25-20-6-4-5-7-21(20)26-23;1-3-27-14-17-11-23-12-19(15(17)2)16-7-8-21-18(10-16)20(13-26)24-25(21)22-6-4-5-9-28-22;1-18(2)19(3,4)26-20(25-18)13-8-9-16-14(11-13)15(12-23)21-22(16)17-7-5-6-10-24-17;1-3-12-6-8-4-11-5-9(10)7(8)2;1-5-6(4-10)2-9-3-7(5)8;7-5-3-1-2-4-6(5)8/h11-12,14-16,26H,3-10,13,17H2,1-2H3,(H,30,31);8-12H,3-7,13H2,1-2H3,(H,25,26)(H,27,28);7-8,10-13,22H,3-6,9,14H2,1-2H3;8-9,11-12,17H,5-7,10H2,1-4H3;4-5H,3,6H2,1-2H3;2-3,10H,4H2,1H3;1-4H2
• InChIKey: BOFKKUZCTJCTER-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 375.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.07
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

The IUPAC name of 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde (CID 157410444) is 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde.

What is the SMILES notation for 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

The canonical SMILES for 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde is CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C2CCCCO2)OC1(C)C.CCOCc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CCCC5)c3c2)c1C.CCOCc1cncc(-c2ccc3c(c2)c(-c2nc4c([nH]2)CCCC4)nn3C2CCCCO2)c1C.CCOCc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C.CCOCc1cncc(Br)c1C.Cc1c(Br)cncc1CO.O=C1CCCCC1=O.

What is the InChIKey of 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

The InChIKey is BOFKKUZCTJCTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C23H25N5O.C22H25N3O3.C19H25BN2O4.C9H12BrNO.C7H8BrNO.C6H8O2/c1-3-34-17-20-15-29-16-22(18(20)2)19-11-12-25-21(14-19)27(32-33(25)26-10-6-7-13-35-26)28-30-23-8-4-5-9-24(23)31-28;1-3-29-13-16-11-24-12-18(14(16)2)15-8-9-19-17(10-15)22(28-27-19)23-25-20-6-4-5-7-21(20)26-23;1-3-27-14-17-11-23-12-19(15(17)2)16-7-8-21-18(10-16)20(13-26)24-25(21)22-6-4-5-9-28-22;1-18(2)19(3,4)26-20(25-18)13-8-9-16-14(11-13)15(12-23)21-22(16)17-7-5-6-10-24-17;1-3-12-6-8-4-11-5-9(10)7(8)2;1-5-6(4-10)2-9-3-7(5)8;7-5-3-1-2-4-6(5)8/h11-12,14-16,26H,3-10,13,17H2,1-2H3,(H,30,31);8-12H,3-7,13H2,1-2H3,(H,25,26)(H,27,28);7-8,10-13,22H,3-6,9,14H2,1-2H3;8-9,11-12,17H,5-7,10H2,1-4H3;4-5H,3,6H2,1-2H3;2-3,10H,4H2,1H3;1-4H2.

What are the key properties of 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde has a molecular weight of 2139.07 g/mol, XLogP of 22.98, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(ethoxymethyl)-4-methylpyridine;(5-bromo-4-methyl-3-pyridinyl)methanol;cyclohexane-1,2-dione;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazole-3-carbaldehyde;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazole;5-[5-(ethoxymethyl)-4-methyl-3-pyridinyl]-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde is sourced from PubChem (CID 157410444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).