sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide

C89H110B5Br4N16NaO33 — CID 161081997

About sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide

sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide (PubChem CID 161081997) has the molecular formula C89H110B5Br4N16NaO33 and a molecular weight of 2328.60 g/mol. Its IUPAC name is sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide.

Molecular Properties

• Compound Name: sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide
• PubChem CID: 161081997
• Molecular Formula: C89H110B5Br4N16NaO33
• Molecular Weight: 2328.60 g/mol
• Exact Mass: 2324.45
• IUPAC Name: sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)/C(=C/c1ccc(CO)c(Br)c1)N=[N+]=[N-].COC(=O)CBr.COC(=O)CN=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2cc(B(O)O)c(CO)cc2[nH]1.COC(=O)c1cc2cc(B(O)O)c(O)cc2[nH]1.COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)c(CO)cc2[nH]1.COC(=O)c1cc2cc(Br)c(CO)cc2[nH]1.O=Cc1ccc(CO)c(Br)c1.[N-]=[N+]=[N-].[Na+]
• InChI: InChI=1S/C17H22BNO5.C12H24B2O4.C11H12BNO5.C11H10BrN3O3.C11H10BrNO3.C10H10BNO5.C8H7BrO2.C3H5BrO2.2C3H5N3O2.N3.Na/c1-16(2)17(3,4)24-18(23-16)12-6-10-7-14(15(21)22-5)19-13(10)8-11(12)9-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-18-11(15)10-3-6-2-8(12(16)17)7(5-14)4-9(6)13-10;1-18-11(17)10(14-15-13)5-7-2-3-8(6-16)9(12)4-7;1-16-11(15)10-3-6-2-8(12)7(5-14)4-9(6)13-10;1-17-10(14)8-3-5-2-6(11(15)16)9(13)4-7(5)12-8;9-8-3-6(4-10)1-2-7(8)5-11;1-6-3(5)2-4;2*1-8-3(7)2-5-6-4;1-3-2;/h6-8,19-20H,9H2,1-5H3;1-8H3;2-4,13-14,16-17H,5H2,1H3;2-5,16H,6H2,1H3;2-4,13-14H,5H2,1H3;2-4,12-13,15-16H,1H3;1-4,11H,5H2;2H2,1H3;2*2H2,1H3;;/q;;;;;;;;;;-1;+1/b;;;10-5-
• InChIKey: QRIAHFOQHXJLFJ-UXOVGUQKSA-N
• XLogP: 8.55
• TPSA: 753.29 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.60
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide?

The IUPAC name of sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide (CID 161081997) is sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide.

What is the SMILES notation for sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide?

The canonical SMILES for sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)/C(=C/c1ccc(CO)c(Br)c1)N=[N+]=[N-].COC(=O)CBr.COC(=O)CN=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2cc(B(O)O)c(CO)cc2[nH]1.COC(=O)c1cc2cc(B(O)O)c(O)cc2[nH]1.COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)c(CO)cc2[nH]1.COC(=O)c1cc2cc(Br)c(CO)cc2[nH]1.O=Cc1ccc(CO)c(Br)c1.[N-]=[N+]=[N-].[Na+].

What is the InChIKey of sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide?

The InChIKey is QRIAHFOQHXJLFJ-UXOVGUQKSA-N. The full InChI is InChI=1S/C17H22BNO5.C12H24B2O4.C11H12BNO5.C11H10BrN3O3.C11H10BrNO3.C10H10BNO5.C8H7BrO2.C3H5BrO2.2C3H5N3O2.N3.Na/c1-16(2)17(3,4)24-18(23-16)12-6-10-7-14(15(21)22-5)19-13(10)8-11(12)9-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-18-11(15)10-3-6-2-8(12(16)17)7(5-14)4-9(6)13-10;1-18-11(17)10(14-15-13)5-7-2-3-8(6-16)9(12)4-7;1-16-11(15)10-3-6-2-8(12)7(5-14)4-9(6)13-10;1-17-10(14)8-3-5-2-6(11(15)16)9(13)4-7(5)12-8;9-8-3-6(4-10)1-2-7(8)5-11;1-6-3(5)2-4;2*1-8-3(7)2-5-6-4;1-3-2;/h6-8,19-20H,9H2,1-5H3;1-8H3;2-4,13-14,16-17H,5H2,1H3;2-5,16H,6H2,1H3;2-4,13-14H,5H2,1H3;2-4,12-13,15-16H,1H3;1-4,11H,5H2;2H2,1H3;2*2H2,1H3;;/q;;;;;;;;;;-1;+1/b;;;10-5-;;;;;;;;.

What are the key properties of sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide?

sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide has a molecular weight of 2328.60 g/mol, XLogP of 8.55, 22 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromo-4-(hydroxymethyl)benzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;[6-(hydroxymethyl)-2-methoxycarbonyl-1H-indol-5-yl]boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-[3-bromo-4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-(hydroxymethyl)-1H-indole-2-carboxylate;methyl 6-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;azide is sourced from PubChem (CID 161081997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).