2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C115H148BBrN6O16 — CID 165105498

About 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate

2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 165105498) has the molecular formula C115H148BBrN6O16 and a molecular weight of 1961.19 g/mol. Its IUPAC name is 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
• PubChem CID: 165105498
• Molecular Formula: C115H148BBrN6O16
• Molecular Weight: 1961.19 g/mol
• Exact Mass: 1959.02
• IUPAC Name: 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
• SMILES: CCOC(=O)c1ccc(-c2cc(C)ccn2)c2c1CCCC2.CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c2c1CCCC2.CCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.Cc1ccnc(Br)c1
• InChI: InChI=1S/C35H46N2O5.C19H27BO4.C19H27NO2.C19H21NO2.C17H21NO3.C6H6BrN/c1-8-41-33(38)28-14-13-26(24-11-9-10-12-25(24)28)30-19-22(2)15-17-36(30)21-29-27-16-18-37(34(39)42-35(4,5)6)32(27)23(3)20-31(29)40-7;1-6-22-17(21)15-11-12-16(14-10-8-7-9-13(14)15)20-23-18(2,3)19(4,5)24-20;2*1-3-22-19(21)17-9-8-16(14-6-4-5-7-15(14)17)18-12-13(2)10-11-20-18;1-6-12-9-11(2)15-13(14(12)10-19)7-8-18(15)16(20)21-17(3,4)5;1-5-2-3-8-6(7)4-5/h13-14,16,18,20,22,30H,8-12,15,17,19,21H2,1-7H3;11-12H,6-10H2,1-5H3;8-9,13,18,20H,3-7,10-12H2,1-2H3;8-12H,3-7H2,1-2H3;7-10H,6H2,1-5H3;2-4H,1H3
• InChIKey: ZAZZMRIGTTVWFD-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 253.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.19
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?

The IUPAC name of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 165105498) is 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

What is the SMILES notation for 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?

The canonical SMILES for 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate is CCOC(=O)c1ccc(-c2cc(C)ccn2)c2c1CCCC2.CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2)c2c1CCCC2.CCOC(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)c2c1CCCC2.CCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C=O.Cc1ccnc(Br)c1.

What is the InChIKey of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?

The InChIKey is ZAZZMRIGTTVWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O5.C19H27BO4.C19H27NO2.C19H21NO2.C17H21NO3.C6H6BrN/c1-8-41-33(38)28-14-13-26(24-11-9-10-12-25(24)28)30-19-22(2)15-17-36(30)21-29-27-16-18-37(34(39)42-35(4,5)6)32(27)23(3)20-31(29)40-7;1-6-22-17(21)15-11-12-16(14-10-8-7-9-13(14)15)20-23-18(2,3)19(4,5)24-20;2*1-3-22-19(21)17-9-8-16(14-6-4-5-7-15(14)17)18-12-13(2)10-11-20-18;1-6-12-9-11(2)15-13(14(12)10-19)7-8-18(15)16(20)21-17(3,4)5;1-5-2-3-8-6(7)4-5/h13-14,16,18,20,22,30H,8-12,15,17,19,21H2,1-7H3;11-12H,6-10H2,1-5H3;8-9,13,18,20H,3-7,10-12H2,1-2H3;8-12H,3-7H2,1-2H3;7-10H,6H2,1-5H3;2-4H,1H3.

What are the key properties of 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate?

2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 1961.19 g/mol, XLogP of 24.99, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-methylpyridine;tert-butyl 4-[[2-(4-ethoxycarbonyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 5-ethyl-4-formyl-7-methylindole-1-carboxylate;ethyl 4-(4-methylpiperidin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 165105498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).