About [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 67808218) has the molecular formula C48H58N6O4
and a molecular weight of 783.03 g/mol. Its IUPAC name is [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.
Molecular Properties
| Compound Name | [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate |
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| PubChem CID | 67808218 |
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| Molecular Formula | C48H58N6O4 |
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| Molecular Weight | 783.03 g/mol |
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| Exact Mass | 782.45 |
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| IUPAC Name | [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate |
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| SMILES | COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(COC(=O)c5ccc6[nH]cc(CCCCN7CCN(c8ccc(OC)cc8)CC7)c6c5)cc34)CC2)cc1 |
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| InChI | InChI=1S/C48H58N6O4/c1-56-42-15-11-40(12-16-42)53-27-23-51(24-28-53)21-5-3-7-38-33-49-46-19-9-36(31-44(38)46)35-58-48(55)37-10-20-47-45(32-37)39(34-50-47)8-4-6-22-52-25-29-54(30-26-52)41-13-17-43(57-2)18-14-41/h9-20,31-34,49-50H,3-8,21-30,35H2,1-2H3 |
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| InChIKey | YJJFBJIVQGSRGY-UHFFFAOYSA-N |
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| XLogP | 8.31 |
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| TPSA | 89.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 783.03 |
| LogP ≤ 5 | 8.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (CID 67808218) is [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(COC(=O)c5ccc6[nH]cc(CCCCN7CCN(c8ccc(OC)cc8)CC7)c6c5)cc34)CC2)cc1.
What is the InChIKey of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is YJJFBJIVQGSRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6O4/c1-56-42-15-11-40(12-16-42)53-27-23-51(24-28-53)21-5-3-7-38-33-49-46-19-9-36(31-44(38)46)35-58-48(55)37-10-20-47-45(32-37)39(34-50-47)8-4-6-22-52-25-29-54(30-26-52)41-13-17-43(57-2)18-14-41/h9-20,31-34,49-50H,3-8,21-30,35H2,1-2H3.
What are the key properties of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 783.03 g/mol, XLogP of 8.31, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl]methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 67808218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).