About N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide
N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide (PubChem CID 146324799) has the molecular formula C42H38N4O3S2
and a molecular weight of 710.92 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide |
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| PubChem CID | 146324799 |
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| Molecular Formula | C42H38N4O3S2 |
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| Molecular Weight | 710.92 g/mol |
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| Exact Mass | 710.24 |
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| IUPAC Name | N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide |
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| SMILES | O=C(NSCCN(CCSc1ccccc1)Cc1ccc2c(c1)OCO2)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 |
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| InChI | InChI=1S/C42H38N4O3S2/c47-42(45-51-23-21-46(20-22-50-32-8-2-1-3-9-32)27-29-14-19-39-40(24-29)49-28-48-39)31-17-15-30(16-18-31)41(35-25-43-37-12-6-4-10-33(35)37)36-26-44-38-13-7-5-11-34(36)38/h1-19,24-26,41,43-44H,20-23,27-28H2,(H,45,47) |
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| InChIKey | JFRRSHPJDNGNDC-UHFFFAOYSA-N |
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| XLogP | 9.23 |
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| TPSA | 82.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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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 | 710.92 |
| LogP ≤ 5 | 9.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide (CID 146324799) is N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide is O=C(NSCCN(CCSc1ccccc1)Cc1ccc2c(c1)OCO2)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
The InChIKey is JFRRSHPJDNGNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O3S2/c47-42(45-51-23-21-46(20-22-50-32-8-2-1-3-9-32)27-29-14-19-39-40(24-29)49-28-48-39)31-17-15-30(16-18-31)41(35-25-43-37-12-6-4-10-33(35)37)36-26-44-38-13-7-5-11-34(36)38/h1-19,24-26,41,43-44H,20-23,27-28H2,(H,45,47).
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide has a molecular weight of 710.92 g/mol, XLogP of 9.23, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]ethylsulfanyl]-4-[bis(1H-indol-3-yl)methyl]benzamide is sourced from PubChem (CID 146324799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).