5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione

C₁₁₉H₉₈BI₂N₁₇O₈ — CID 158385421

About 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione

5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione (PubChem CID 158385421) has the molecular formula C₁₁₉H₉₈BI₂N₁₇O₈ and a molecular weight of 2158.82 g/mol. Its IUPAC name is 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione.

Molecular Properties

• Compound Name: 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione
• PubChem CID: 158385421
• Molecular Formula: C₁₁₉H₉₈BI₂N₁₇O₈
• Molecular Weight: 2158.82 g/mol
• Exact Mass: 2157.60
• IUPAC Name: 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione
• SMILES: CC(=O)C(=O)c1ccccc1.COc1ccc(Cn2nc(-c3nc(-c4ccccc4)c(C)[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.COc1ccc(Cn2nc(C3=NC(c4ccccc4)C(C)N3)c3cc(I)ccc32)cc1.COc1ccc(Cn2nc(C=O)c3cc(I)ccc32)cc1.Cc1[nH]c(-c2n[nH]c3ccc(-c4cncc5ccccc45)cc23)nc1-c1ccccc1.OB(O)c1cncc2ccccc12
• InChI: InChI=1S/C34H27N5O.C26H19N5.C25H23IN4O.C16H13IN2O2.C9H8BNO2.C9H8O2/c1-22-32(24-8-4-3-5-9-24)37-34(36-22)33-29-18-25(30-20-35-19-26-10-6-7-11-28(26)30)14-17-31(29)39(38-33)21-23-12-15-27(40-2)16-13-23;1-16-24(17-7-3-2-4-8-17)29-26(28-16)25-21-13-18(11-12-23(21)30-31-25)22-15-27-14-19-9-5-6-10-20(19)22;1-16-23(18-6-4-3-5-7-18)28-25(27-16)24-21-14-19(26)10-13-22(21)30(29-24)15-17-8-11-20(31-2)12-9-17;1-21-13-5-2-11(3-6-13)9-19-16-7-4-12(17)8-14(16)15(10-20)18-19;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-7(10)9(11)8-5-3-2-4-6-8/h3-20H,21H2,1-2H3,(H,36,37);2-15H,1H3,(H,28,29)(H,30,31);3-14,16,23H,15H2,1-2H3,(H,27,28);2-8,10H,9H2,1H3;1-6,12-13H;2-6H,1H3
• InChIKey: GWHQZJOEPVAKFC-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 321.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.82
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione?

The IUPAC name of 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione (CID 158385421) is 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione.

What is the SMILES notation for 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione?

The canonical SMILES for 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione is CC(=O)C(=O)c1ccccc1.COc1ccc(Cn2nc(-c3nc(-c4ccccc4)c(C)[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.COc1ccc(Cn2nc(C3=NC(c4ccccc4)C(C)N3)c3cc(I)ccc32)cc1.COc1ccc(Cn2nc(C=O)c3cc(I)ccc32)cc1.Cc1[nH]c(-c2n[nH]c3ccc(-c4cncc5ccccc45)cc23)nc1-c1ccccc1.OB(O)c1cncc2ccccc12.

What is the InChIKey of 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione?

The InChIKey is GWHQZJOEPVAKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O.C26H19N5.C25H23IN4O.C16H13IN2O2.C9H8BNO2.C9H8O2/c1-22-32(24-8-4-3-5-9-24)37-34(36-22)33-29-18-25(30-20-35-19-26-10-6-7-11-28(26)30)14-17-31(29)39(38-33)21-23-12-15-27(40-2)16-13-23;1-16-24(17-7-3-2-4-8-17)29-26(28-16)25-21-13-18(11-12-23(21)30-31-25)22-15-27-14-19-9-5-6-10-20(19)22;1-16-23(18-6-4-3-5-7-18)28-25(27-16)24-21-14-19(26)10-13-22(21)30(29-24)15-17-8-11-20(31-2)12-9-17;1-21-13-5-2-11(3-6-13)9-19-16-7-4-12(17)8-14(16)15(10-20)18-19;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-7(10)9(11)8-5-3-2-4-6-8/h3-20H,21H2,1-2H3,(H,36,37);2-15H,1H3,(H,28,29)(H,30,31);3-14,16,23H,15H2,1-2H3,(H,27,28);2-8,10H,9H2,1H3;1-6,12-13H;2-6H,1H3.

What are the key properties of 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione?

5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione has a molecular weight of 2158.82 g/mol, XLogP of 23.88, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;5-iodo-1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)indazole;isoquinolin-4-ylboronic acid;4-[1-[(4-methoxyphenyl)methyl]-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)indazol-5-yl]isoquinoline;4-[3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1H-indazol-5-yl]isoquinoline;1-phenylpropane-1,2-dione is sourced from PubChem (CID 158385421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158385421 — identifiers, structure, computed properties (public domain)

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