About 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine
2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine (PubChem CID 67595618) has the molecular formula C40H48N4O6S
and a molecular weight of 712.91 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine.
Molecular Properties
| Compound Name | 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine |
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| PubChem CID | 67595618 |
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| Molecular Formula | C40H48N4O6S |
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| Molecular Weight | 712.91 g/mol |
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| Exact Mass | 712.33 |
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| IUPAC Name | 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine |
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| SMILES | COCOc1ccc(C(c2ccc(OCOC)cc2)c2c(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)n(CCN(C)C)c3ccccc23)cc1 |
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| InChI | InChI=1S/C40H48N4O6S/c1-41(2)22-27-44-37-13-9-8-12-36(37)39(40(44)51(45,46)43-25-23-42(24-26-43)28-31-10-6-5-7-11-31)38(32-14-18-34(19-15-32)49-29-47-3)33-16-20-35(21-17-33)50-30-48-4/h5-21,38H,22-30H2,1-4H3 |
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| InChIKey | SRTLUBUIOSKZBB-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 85.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.91 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine (CID 67595618) is 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine is COCOc1ccc(C(c2ccc(OCOC)cc2)c2c(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)n(CCN(C)C)c3ccccc23)cc1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine?
The InChIKey is SRTLUBUIOSKZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O6S/c1-41(2)22-27-44-37-13-9-8-12-36(37)39(40(44)51(45,46)43-25-23-42(24-26-43)28-31-10-6-5-7-11-31)38(32-14-18-34(19-15-32)49-29-47-3)33-16-20-35(21-17-33)50-30-48-4/h5-21,38H,22-30H2,1-4H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine?
2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine has a molecular weight of 712.91 g/mol, XLogP of 5.86, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)sulfonyl-3-[bis[4-(methoxymethoxy)phenyl]methyl]indol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 67595618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).