sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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 162035865

About sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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 162035865) has the molecular formula C89H110B5Br4N16NaO33 and a molecular weight of 2328.60 g/mol. Its IUPAC name is sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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: 162035865
• Molecular Formula: C89H110B5Br4N16NaO33
• Molecular Weight: 2328.60 g/mol
• Exact Mass: 2324.45
• IUPAC Name: sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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(OC)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(O)cc2[nH]1.COC(=O)c1cc2cc(B(O)O)c(OC)cc2[nH]1.COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)c(OC)cc2[nH]1.COC(=O)c1cc2cc(Br)c(OC)cc2[nH]1.COc1ccc(C=O)cc1Br.[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)11-7-10-8-13(15(20)22-6)19-12(10)9-14(11)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-17-10-5-8-6(3-7(10)12(15)16)4-9(13-8)11(14)18-2;1-17-10-4-3-7(5-8(10)12)6-9(14-15-13)11(16)18-2;1-15-10-5-8-6(3-7(10)12)4-9(13-8)11(14)16-2;1-17-10(14)8-3-5-2-6(11(15)16)9(13)4-7(5)12-8;1-11-8-3-2-6(5-10)4-7(8)9;1-6-3(5)2-4;2*1-8-3(7)2-5-6-4;1-3-2;/h7-9,19H,1-6H3;1-8H3;3-5,13,15-16H,1-2H3;3-6H,1-2H3;3-5,13H,1-2H3;2-4,12-13,15-16H,1H3;2-5H,1H3;2H2,1H3;2*2H2,1H3;;/q;;;;;;;;;;-1;+1/b;;;9-6-
• InChIKey: XTNNRAGYALDAMW-ARXCRDACSA-N
• XLogP: 11.14
• TPSA: 698.29 Ų
• H-Bond Donors: 9
• 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	11.14
H-Bond Donors ≤ 5	9
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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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 162035865) is sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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(OC)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(O)cc2[nH]1.COC(=O)c1cc2cc(B(O)O)c(OC)cc2[nH]1.COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)c(OC)cc2[nH]1.COC(=O)c1cc2cc(Br)c(OC)cc2[nH]1.COc1ccc(C=O)cc1Br.[N-]=[N+]=[N-].[Na+].

What is the InChIKey of sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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 XTNNRAGYALDAMW-ARXCRDACSA-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)11-7-10-8-13(15(20)22-6)19-12(10)9-14(11)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-17-10-5-8-6(3-7(10)12(15)16)4-9(13-8)11(14)18-2;1-17-10-4-3-7(5-8(10)12)6-9(14-15-13)11(16)18-2;1-15-10-5-8-6(3-7(10)12)4-9(13-8)11(14)16-2;1-17-10(14)8-3-5-2-6(11(15)16)9(13)4-7(5)12-8;1-11-8-3-2-6(5-10)4-7(8)9;1-6-3(5)2-4;2*1-8-3(7)2-5-6-4;1-3-2;/h7-9,19H,1-6H3;1-8H3;3-5,13,15-16H,1-2H3;3-6H,1-2H3;3-5,13H,1-2H3;2-4,12-13,15-16H,1H3;2-5H,1H3;2H2,1H3;2*2H2,1H3;;/q;;;;;;;;;;-1;+1/b;;;9-6-;;;;;;;;.

What are the key properties of sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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 11.14, 22 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromo-4-methoxybenzaldehyde;(6-hydroxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;(6-methoxy-2-methoxycarbonyl-1H-indol-5-yl)boronic acid;bis(methyl 2-azidoacetate);methyl (Z)-2-azido-3-(3-bromo-4-methoxyphenyl)prop-2-enoate;methyl 2-bromoacetate;methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate;methyl 6-methoxy-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 162035865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).