acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde

C152H199BBr5N25O18 — CID 159178367

About acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde

acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde (PubChem CID 159178367) has the molecular formula C152H199BBr5N25O18 and a molecular weight of 3074.75 g/mol. Its IUPAC name is acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde.

Molecular Properties

• Compound Name: acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde
• PubChem CID: 159178367
• Molecular Formula: C152H199BBr5N25O18
• Molecular Weight: 3074.75 g/mol
• Exact Mass: 3068.14
• IUPAC Name: acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde
• SMILES: CC(=O)O.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C2CCCCO2)OC1(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CCCC5)c3c2)c1CC.CCc1c(Br)cncc1Br.CCc1c(Br)cncc1C=O.CCc1c(Br)cncc1CN(CC)C(=O)OC(C)(C)C.CCc1c(Br)cncc1CNC.CCc1c(CN(CC)C(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1nc3c([nH]1)CCCC3)nn2C1CCCCO1.CCc1c(CN(CC)C(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(C=O)nn2C1CCCCO1.N.O=C1CCCCC1=O
• InChI: InChI=1S/C34H44N6O3.C28H36N4O4.C24H28N6.C19H25BN2O4.C15H23BrN2O2.C9H13BrN2.C8H8BrNO.C7H7Br2N.C6H8O2.C2H4O2.H3N/c1-6-24-23(21-39(7-2)33(41)43-34(3,4)5)19-35-20-26(24)22-15-16-29-25(18-22)31(38-40(29)30-14-10-11-17-42-30)32-36-27-12-8-9-13-28(27)37-32;1-6-21-20(17-31(7-2)27(34)36-28(3,4)5)15-29-16-23(21)19-11-12-25-22(14-19)24(18-33)30-32(25)26-10-8-9-13-35-26;1-3-17-16(12-25-4-2)13-26-14-19(17)15-9-10-20-18(11-15)23(30-29-20)24-27-21-7-5-6-8-22(21)28-24;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;1-6-12-11(8-17-9-13(12)16)10-18(7-2)14(19)20-15(3,4)5;1-3-8-7(4-11-2)5-12-6-9(8)10;1-2-7-6(5-11)3-10-4-8(7)9;1-2-5-6(8)3-10-4-7(5)9;7-5-3-1-2-4-6(5)8;1-2(3)4;/h15-16,18-20,30H,6-14,17,21H2,1-5H3,(H,36,37);11-12,14-16,18,26H,6-10,13,17H2,1-5H3;9-11,13-14,25H,3-8,12H2,1-2H3,(H,27,28)(H,29,30);8-9,11-12,17H,5-7,10H2,1-4H3;8-9H,6-7,10H2,1-5H3;5-6,11H,3-4H2,1-2H3;3-5H,2H2,1H3;3-4H,2H2,1H3;1-4H2;1H3,(H,3,4);1H3
• InChIKey: UZXLLXDVHFQPFC-UHFFFAOYSA-N
• XLogP: 33.36
• TPSA: 546.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3074.75
LogP ≤ 5	33.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

The IUPAC name of acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde (CID 159178367) is acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;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 acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

The canonical SMILES for acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde is CC(=O)O.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C2CCCCO2)OC1(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CCCC5)c3c2)c1CC.CCc1c(Br)cncc1Br.CCc1c(Br)cncc1C=O.CCc1c(Br)cncc1CN(CC)C(=O)OC(C)(C)C.CCc1c(Br)cncc1CNC.CCc1c(CN(CC)C(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1nc3c([nH]1)CCCC3)nn2C1CCCCO1.CCc1c(CN(CC)C(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(C=O)nn2C1CCCCO1.N.O=C1CCCCC1=O.

What is the InChIKey of acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

The InChIKey is UZXLLXDVHFQPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O3.C28H36N4O4.C24H28N6.C19H25BN2O4.C15H23BrN2O2.C9H13BrN2.C8H8BrNO.C7H7Br2N.C6H8O2.C2H4O2.H3N/c1-6-24-23(21-39(7-2)33(41)43-34(3,4)5)19-35-20-26(24)22-15-16-29-25(18-22)31(38-40(29)30-14-10-11-17-42-30)32-36-27-12-8-9-13-28(27)37-32;1-6-21-20(17-31(7-2)27(34)36-28(3,4)5)15-29-16-23(21)19-11-12-25-22(14-19)24(18-33)30-32(25)26-10-8-9-13-35-26;1-3-17-16(12-25-4-2)13-26-14-19(17)15-9-10-20-18(11-15)23(30-29-20)24-27-21-7-5-6-8-22(21)28-24;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;1-6-12-11(8-17-9-13(12)16)10-18(7-2)14(19)20-15(3,4)5;1-3-8-7(4-11-2)5-12-6-9(8)10;1-2-7-6(5-11)3-10-4-8(7)9;1-2-5-6(8)3-10-4-7(5)9;7-5-3-1-2-4-6(5)8;1-2(3)4;/h15-16,18-20,30H,6-14,17,21H2,1-5H3,(H,36,37);11-12,14-16,18,26H,6-10,13,17H2,1-5H3;9-11,13-14,25H,3-8,12H2,1-2H3,(H,27,28)(H,29,30);8-9,11-12,17H,5-7,10H2,1-4H3;8-9H,6-7,10H2,1-5H3;5-6,11H,3-4H2,1-2H3;3-5H,2H2,1H3;3-4H,2H2,1H3;1-4H2;1H3,(H,3,4);1H3.

What are the key properties of acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde?

acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde has a molecular weight of 3074.75 g/mol, XLogP of 33.36, 33 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;5-bromo-4-ethylpyridine-3-carbaldehyde;1-(5-bromo-4-ethyl-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-4-ethyl-3-pyridinyl)methyl]-N-ethylcarbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-ethyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;cyclohexane-1,2-dione;3,5-dibromo-4-ethylpyridine;N-[[4-ethyl-5-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde is sourced from PubChem (CID 159178367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).